2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid

C16H21NO3S — CID 2561826

IUPAC2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)NCC1CCCCC1
InChIInChI=1S/C16H21NO3S/c18-15(17-10-12-6-2-1-3-7-12)11-21-14-9-5-4-8-13(14)16(19)20/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,17,18)(H,19,20)
InChIKeyKDNJMNUPXYQVBQ-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.17
Rot. Bonds6

About 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid

2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 2561826) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID2561826
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)NCC1CCCCC1
InChIInChI=1S/C16H21NO3S/c18-15(17-10-12-6-2-1-3-7-12)11-21-14-9-5-4-8-13(14)16(19)20/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,17,18)(H,19,20)
InChIKeyKDNJMNUPXYQVBQ-UHFFFAOYSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic 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

2-({[(2-Methoxyethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2446596
2-({[(Adamantan-1-yl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 3837339
2-{[(Cycloheptylcarbamoyl)methyl]sulfanyl}benzoic acid
CID 2341508
2-{[N-benzylcarbamoyl]methylthio}benzoic acid
CID 2347074
2-({[(1-{Bicyclo[2.2.1]heptan-2-yl}ethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 3751854
2-[(2-Oxo-2-piperidin-1-ylethyl)thio]benzoic acid
CID 686900
2-[(1-Ethyl-2,5-dioxopyrrolidin-3-YL)thio]benzoic acid
CID 2918943
2-(1-Cyclohexyl-2,5-dioxoazolidin-3-ylthio)benzoic acid
CID 2937638
2-(1-Benzyl-2,5-dioxo-pyrrolidin-3-ylsulfanyl)-benzoic acid
CID 2883971
2-(2-Aminoethylthio)benzoic acid
CID 425348
2-({2-[(4-Chlorobenzyl)amino]-2-oxoethyl}sulfanyl)benzoic acid
CID 901321
2-({[Cyclohexyl(methyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2341510

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid (CID 2561826) is 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid is O=C(CSc1ccccc1C(=O)O)NCC1CCCCC1.
What is the InChIKey of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is KDNJMNUPXYQVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-15(17-10-12-6-2-1-3-7-12)11-21-14-9-5-4-8-13(14)16(19)20/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 307.41 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 2561826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).