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ent-Dorzolamide

CAT: 0572-TRC-D535125-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D535125-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
120279-95-0
Synonyms
(4R,6R)-4-(Ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulphonamide 7,7-Dioxide; 4H-Thieno[2,3-b]thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide, (4R,6R)-; 4H-Thieno[2,3-b]thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide, (4R-trans)-; 4R,6R-Dorzolamide; Dorzolamide Related Compound A; Dorzolamide Hydrochloride Impurity A; Dorzolamide Impurity A
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N
Molecular Formula
C10 H16 N2 O4 S3
Molecular Weight
324.44
InChI
InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m1/s1
Additionnal Information
IUPAC name: (4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

(4R,6R)-4-(Ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
CAS Number120279-95-0
PubChem CID92087
IUPAC Name(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
Molecular FormulaC10H16N2O4S3
Molecular Weight324.4
XLogP0.4
Topological Polar Surface Area151
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count19
Formal Charge0
Complexity534
SMILES
CCN[C@@H]1C[C@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C
InChI
InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m1/s1
InChIKey
IAVUPMFITXYVAF-HTRCEHHLSA-N
Chemical Structure
2D Structure
2D structure of (4R,6R)-4-(Ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
CAS: 120279-95-0
CID: 92087
Formula: C10H16N2O4S3
MW: 324.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.4
XLogP30.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass324.02722052
Monoisotopic Mass324.02722052
Topological Polar Surface Area151 Ų
Heavy Atom Count19
Formal Charge0
Complexity534
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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