3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic acid

C16H23NO4S — CID 95654521

IUPAC3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2CCC(=O)O)cc1
InChIInChI=1S/C16H23NO4S/c1-12-6-9-14(10-7-12)22(20,21)17-15-5-3-2-4-13(15)8-11-16(18)19/h6-7,9-10,13,15,17H,2-5,8,11H2,1H3,(H,18,19)/t13-,15+/m1/s1
InChIKeyHXPLXSVAPXCMEO-HIFRSBDPSA-N
MW325.43 g/mol
LogP2.70
Rot. Bonds6

About 3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic acid

3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic acid (PubChem CID 95654521) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic acid
PubChem CID95654521
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2CCC(=O)O)cc1
InChIInChI=1S/C16H23NO4S/c1-12-6-9-14(10-7-12)22(20,21)17-15-5-3-2-4-13(15)8-11-16(18)19/h6-7,9-10,13,15,17H,2-5,8,11H2,1H3,(H,18,19)/t13-,15+/m1/s1
InChIKeyHXPLXSVAPXCMEO-HIFRSBDPSA-N
XLogP2.70
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic 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

N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide
CID 106367542
4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
CID 25140124
N-(2-fluorocyclohexyl)-4-methylbenzenesulfonamide
CID 85434978
N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;benzene;ruthenium
CID 87792352
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide
CID 110125809
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
4-methyl-N-[(1R,2R)-2-[(E)-4-trimethylsilylbut-2-enyl]cyclohexyl]benzenesulfonamide
CID 102463281
4-methyl-N-[(1R,2R)-2-(4-methylphenyl)sulfonylcyclohexyl]benzenesulfonamide
CID 25015867
benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate
CID 50906329
N-[(1R,2R)-2-(4-methylanilino)cyclohexyl]benzenesulfonamide
CID 1121471

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic acid?
The IUPAC name of 3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic acid (CID 95654521) is 3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic acid is Cc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2CCC(=O)O)cc1.
What is the InChIKey of 3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic acid?
The InChIKey is HXPLXSVAPXCMEO-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12-6-9-14(10-7-12)22(20,21)17-15-5-3-2-4-13(15)8-11-16(18)19/h6-7,9-10,13,15,17H,2-5,8,11H2,1H3,(H,18,19)/t13-,15+/m1/s1.
What are the key properties of 3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic acid?
3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic acid has a molecular weight of 325.43 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic acid is sourced from PubChem (CID 95654521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).