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Diltiazem Sulfoxide

CAT: 0572-TRC-D463890-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D463890-50MGSize:50 mg
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CAS Number
370094-12-5
Synonyms
Diltiazem Sulphoxide
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
COc1ccc(cc1)[C@H]2[C@@H](OC(=O)C)C(=O)N(CCN(C)C)c3ccccc3S2=O
Molecular Formula
C22 H26 N2 O5 S
Molecular Weight
430.52
InChI
InChI=1S/C22H26N2O5S/c1-15(25)29-20-21(16-9-11-17(28-4)12-10-16)30(27)19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+,30?/m1/s1
Additionnal Information
IUPAC name: [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-1,4-dioxo-2,3-dihydro-1λ^{4},5-benzothiazepin-3-yl] acetate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Diltiazem sulfoxide
CAS Number370094-12-5
PubChem CID101117241
IUPAC Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-1,4-dioxo-2,3-dihydro-1lambda4,5-benzothiazepin-3-yl] acetate
Molecular FormulaC22H26N2O5S
Molecular Weight430.5
XLogP1.8
Topological Polar Surface Area95.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity635
SMILES
CC(=O)O[C@@H]1[C@@H](S(=O)C2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
InChI
InChI=1S/C22H26N2O5S/c1-15(25)29-20-21(16-9-11-17(28-4)12-10-16)30(27)19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+,30?/m1/s1
InChIKey
ZHSTYLQHFVBOIN-SBCWPUQDSA-N
Chemical Structure
2D Structure
2D structure of Diltiazem sulfoxide
CAS: 370094-12-5
CID: 101117241
Formula: C22H26N2O5S
MW: 430.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.5
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass430.15624311
Monoisotopic Mass430.15624311
Topological Polar Surface Area95.4 Ų
Heavy Atom Count30
Formal Charge0
Complexity635
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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