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KR-67607

CAT: 0013-GTR19209088-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209088-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
KR-67607
CAS Number
1401564-00-8
Smiles
C (N) (=O) C12C[C@@]3 ([C@@H] (NC (CN4S (=O) (=O) N (CC (C) C4) C5=C (Cl) C=C (C (F) (F) F) C=C5Cl) =O) [C@] (C1) (CC (C2) C3) [H]) [H]
Molecular Formula
C24H29Cl2F3N4O4S
Molecular Weight
597.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-[[2-[6-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
CAS Number1401564-00-8
PubChem CID73504915
IUPAC Name4-[[2-[6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
Molecular FormulaC24H29Cl2F3N4O4S
Molecular Weight597.5
XLogP3.7
Topological Polar Surface Area121
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count38
Formal Charge0
Complexity1050
SMILES
CC1CN(S(=O)(=O)N(C1)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)CC(=O)NC3C4CC5CC3CC(C5)(C4)C(=O)N
InChI
InChI=1S/C24H29Cl2F3N4O4S/c1-12-9-32(38(36,37)33(10-12)21-17(25)4-16(5-18(21)26)24(27,28)29)11-19(34)31-20-14-2-13-3-15(20)8-23(6-13,7-14)22(30)35/h4-5,12-15,20H,2-3,6-11H2,1H3,(H2,30,35)(H,31,34)
InChIKey
DYPNORVQVVTGPG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[[2-[6-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
CAS: 1401564-00-8
CID: 73504915
Formula: C24H29Cl2F3N4O4S
MW: 597.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight597.5
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass596.1238665
Monoisotopic Mass596.1238665
Topological Polar Surface Area121 Ų
Heavy Atom Count38
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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