2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid

C16H21NO3S — CID 61293398

IUPAC2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESCSc1ccc(C(=O)NC2(C(=O)O)CCCCC2C)cc1
InChIInChI=1S/C16H21NO3S/c1-11-5-3-4-10-16(11,15(19)20)17-14(18)12-6-8-13(21-2)9-7-12/h6-9,11H,3-5,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAQBFWJBYNVMNDN-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.17
Rot. Bonds4

About 2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid

2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 61293398) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID61293398
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESCSc1ccc(C(=O)NC2(C(=O)O)CCCCC2C)cc1
InChIInChI=1S/C16H21NO3S/c1-11-5-3-4-10-16(11,15(19)20)17-14(18)12-6-8-13(21-2)9-7-12/h6-9,11H,3-5,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAQBFWJBYNVMNDN-UHFFFAOYSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic 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

1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61294307
1-[(4-hydroxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61293759
1-[(4-chloro-3-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 107997812
1-[(4-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43351071
1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 106850974
1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61295226
1-acetamido-2-methylcyclohexane-1-carboxylic acid
CID 61292640
1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 79686107
1-[(3-cyanobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61294493
1-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61295047
1-[(3-chloropyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 66463581
1-[(6-chloropyridine-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 62239913

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid (CID 61293398) is 2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid is CSc1ccc(C(=O)NC2(C(=O)O)CCCCC2C)cc1.
What is the InChIKey of 2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is AQBFWJBYNVMNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-11-5-3-4-10-16(11,15(19)20)17-14(18)12-6-8-13(21-2)9-7-12/h6-9,11H,3-5,10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid?
2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61293398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).