4-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]carbamoyl]benzoic acid

C16H21NO5S — CID 125132908

IUPAC4-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]carbamoyl]benzoic acid
SMILESCN(C(=O)c1ccc(C(=O)O)cc1)[C@H]1CCCC[C@@H]1S(C)(=O)=O
InChIInChI=1S/C16H21NO5S/c1-17(13-5-3-4-6-14(13)23(2,21)22)15(18)11-7-9-12(10-8-11)16(19)20/h7-10,13-14H,3-6H2,1-2H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyUAVUYGVYKKGLCX-KBPBESRZSA-N
MW339.41 g/mol
LogP1.81
Rot. Bonds4

About 4-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]carbamoyl]benzoic acid

4-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]carbamoyl]benzoic acid (PubChem CID 125132908) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 4-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]carbamoyl]benzoic acid
PubChem CID125132908
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name4-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]carbamoyl]benzoic acid
SMILESCN(C(=O)c1ccc(C(=O)O)cc1)[C@H]1CCCC[C@@H]1S(C)(=O)=O
InChIInChI=1S/C16H21NO5S/c1-17(13-5-3-4-6-14(13)23(2,21)22)15(18)11-7-9-12(10-8-11)16(19)20/h7-10,13-14H,3-6H2,1-2H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyUAVUYGVYKKGLCX-KBPBESRZSA-N
XLogP1.81
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[methyl-[(1S,2R)-2-methylsulfonylcyclohexyl]carbamoyl]pyridine-2-carboxylic acid
CID 125119082
4-fluoro-3-methoxy-N-methyl-N-(2-methylsulfonylcyclohexyl)benzamide
CID 122145136
N-methyl-3-[methyl(propan-2-yl)sulfamoyl]-N-[(1R,2R)-2-methylsulfonylcyclohexyl]benzamide
CID 124736707
2-chloro-4-fluoro-N-methyl-N-[(1S,2R)-2-methylsulfonylcyclohexyl]benzamide
CID 96508504
5-amino-N,2-dimethyl-N-(2-methylsulfonylcyclohexyl)benzamide
CID 120635998
N,3,5-trimethyl-N-(2-methylsulfonylcyclohexyl)furan-2-carboxamide
CID 71969741
N-[(1R,2R)-2-hydroxycyclohexyl]-4-(methanesulfonamido)-N-methylbenzamide
CID 19916348
N-methyl-N-[(1S,2S)-2-methylsulfonylcyclohexyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 97085588
5-bromo-2-chloro-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]benzamide
CID 96510560
N-[(1S,2R)-2-hydroxycyclohexyl]-N-methyl-4-phenylbenzamide
CID 27245407
2-(4-aminophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)acetamide;hydrochloride
CID 119803165
N-(2-hydroxycyclohexyl)-N-methyl-4-sulfanylbenzamide
CID 107036646

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]carbamoyl]benzoic acid (CID 125132908) is 4-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]carbamoyl]benzoic acid is CN(C(=O)c1ccc(C(=O)O)cc1)[C@H]1CCCC[C@@H]1S(C)(=O)=O.
What is the InChIKey of 4-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]carbamoyl]benzoic acid?
The InChIKey is UAVUYGVYKKGLCX-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-17(13-5-3-4-6-14(13)23(2,21)22)15(18)11-7-9-12(10-8-11)16(19)20/h7-10,13-14H,3-6H2,1-2H3,(H,19,20)/t13-,14-/m0/s1.
What are the key properties of 4-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]carbamoyl]benzoic acid?
4-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]carbamoyl]benzoic acid has a molecular weight of 339.41 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]carbamoyl]benzoic acid is sourced from PubChem (CID 125132908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).