1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid

C17H23NO3S — CID 120544916

IUPAC1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1SCC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H23NO3S/c1-13-7-3-4-8-14(13)22-11-15(19)18-12-17(16(20)21)9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyBNADLLWIKBUILE-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.24
Rot. Bonds6

About 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544916) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544916
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1SCC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H23NO3S/c1-13-7-3-4-8-14(13)22-11-15(19)18-12-17(16(20)21)9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyBNADLLWIKBUILE-UHFFFAOYSA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]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-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311981
4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543228
2-(2-methylphenyl)sulfanyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]acetamide
CID 2481504
1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362768
1-[[[2-(2-methylphenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81367155
1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544179
4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541962
1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120544551
2-(2-methylphenyl)sulfanyl-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide
CID 125175442
2-(2-methylphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]acetamide
CID 9302261
1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81361689
1-[[[2-(3-methyl-2-pyridinyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 107147298

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 120544916) is 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1ccccc1SCC(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BNADLLWIKBUILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-13-7-3-4-8-14(13)22-11-15(19)18-12-17(16(20)21)9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 321.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).