N-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide

C19H25ClN2O3S — CID 75415649

IUPACN-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide
SMILESCN(Cc1ccccc1)S(=O)(=O)NC(=O)C12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C19H25ClN2O3S/c1-22(12-14-5-3-2-4-6-14)26(24,25)21-17(23)18-8-15-7-16(9-18)11-19(20,10-15)13-18/h2-6,15-16H,7-13H2,1H3,(H,21,23)
InChIKeyPJVDOFMOPJUXTK-UHFFFAOYSA-N
MW396.94 g/mol
LogP3.06
Rot. Bonds5

About N-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide

N-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide (PubChem CID 75415649) has the molecular formula C19H25ClN2O3S and a molecular weight of 396.94 g/mol. Its IUPAC name is N-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide.

Molecular Properties

Compound NameN-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide
PubChem CID75415649
Molecular FormulaC19H25ClN2O3S
Molecular Weight396.94 g/mol
Exact Mass396.13
IUPAC NameN-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide
SMILESCN(Cc1ccccc1)S(=O)(=O)NC(=O)C12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C19H25ClN2O3S/c1-22(12-14-5-3-2-4-6-14)26(24,25)21-17(23)18-8-15-7-16(9-18)11-19(20,10-15)13-18/h2-6,15-16H,7-13H2,1H3,(H,21,23)
InChIKeyPJVDOFMOPJUXTK-UHFFFAOYSA-N
XLogP3.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 53.06
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

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 9271041
(5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide
CID 98390702
(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide
CID 7916897
(5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide
CID 7927093
3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide
CID 42892651
(5S,7S)-3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide
CID 98643763
(5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide
CID 7729200
(5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide
CID 7733056
(5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide
CID 98349263
(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide
CID 98368951
(5S,7R)-3-chloro-N-(4-phenoxyphenyl)adamantane-1-carboxamide
CID 7914982
(5S,7R)-3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]adamantane-1-carboxamide
CID 135787435

Frequently Asked Questions

What is the IUPAC name of N-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide?
The IUPAC name of N-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide (CID 75415649) is N-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide.
What is the SMILES notation for N-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide?
The canonical SMILES for N-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide is CN(Cc1ccccc1)S(=O)(=O)NC(=O)C12CC3CC(CC(Cl)(C3)C1)C2.
What is the InChIKey of N-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide?
The InChIKey is PJVDOFMOPJUXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O3S/c1-22(12-14-5-3-2-4-6-14)26(24,25)21-17(23)18-8-15-7-16(9-18)11-19(20,10-15)13-18/h2-6,15-16H,7-13H2,1H3,(H,21,23).
What are the key properties of N-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide?
N-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide has a molecular weight of 396.94 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide is sourced from PubChem (CID 75415649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).