(5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide

C18H22ClNO3S — CID 98349263

IUPAC(5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1
InChIInChI=1S/C18H22ClNO3S/c1-24(22,23)15-4-2-14(3-5-15)20-16(21)17-7-12-6-13(8-17)10-18(19,9-12)11-17/h2-5,12-13H,6-11H2,1H3,(H,20,21)/t12-,13-,17?,18?/m1/s1
InChIKeyBXPXWHKQCSNBNO-LGBHXNNWSA-N
MW367.90 g/mol
LogP3.61
Rot. Bonds3

About (5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide

(5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide (PubChem CID 98349263) has the molecular formula C18H22ClNO3S and a molecular weight of 367.90 g/mol. Its IUPAC name is (5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide
PubChem CID98349263
Molecular FormulaC18H22ClNO3S
Molecular Weight367.90 g/mol
Exact Mass367.10
IUPAC Name(5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1
InChIInChI=1S/C18H22ClNO3S/c1-24(22,23)15-4-2-14(3-5-15)20-16(21)17-7-12-6-13(8-17)10-18(19,9-12)11-17/h2-5,12-13H,6-11H2,1H3,(H,20,21)/t12-,13-,17?,18?/m1/s1
InChIKeyBXPXWHKQCSNBNO-LGBHXNNWSA-N
XLogP3.61
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 42906238
(5S,7R)-3-chloro-N-(4-phenoxyphenyl)adamantane-1-carboxamide
CID 7914982
(5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide
CID 98594949
(5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide
CID 9109144
(5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide
CID 7733056
(5S,7R)-3-chloro-N-(3-methoxyphenyl)adamantane-1-carboxamide
CID 7946875
(5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide
CID 7915348
N-[4-(tert-butylsulfamoyl)phenyl]adamantane-1-carboxamide
CID 54787422
(5R,7R)-3-chloro-N-(1-methylpyrazol-3-yl)adamantane-1-carboxamide
CID 98159930
(5S,7S)-3-phenyl-N-(4-sulfamoylphenyl)adamantane-1-carboxamide
CID 98586974
N-[4-(difluoromethylsulfonyl)phenyl]adamantane-1-carboxamide
CID 4880033
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide (CID 98349263) is (5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide is CS(=O)(=O)c1ccc(NC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1.
What is the InChIKey of (5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide?
The InChIKey is BXPXWHKQCSNBNO-LGBHXNNWSA-N. The full InChI is InChI=1S/C18H22ClNO3S/c1-24(22,23)15-4-2-14(3-5-15)20-16(21)17-7-12-6-13(8-17)10-18(19,9-12)11-17/h2-5,12-13H,6-11H2,1H3,(H,20,21)/t12-,13-,17?,18?/m1/s1.
What are the key properties of (5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide?
(5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide has a molecular weight of 367.90 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 98349263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).