4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid

C16H15NO4S — CID 47094711

IUPAC4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid
SMILESCOc1ccc(SCC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H15NO4S/c1-21-13-6-8-14(9-7-13)22-10-15(18)17-12-4-2-11(3-5-12)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyCIEDTYZSOBBRGY-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.12
Rot. Bonds6

About 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid

4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid (PubChem CID 47094711) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid
PubChem CID47094711
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid
SMILESCOc1ccc(SCC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H15NO4S/c1-21-13-6-8-14(9-7-13)22-10-15(18)17-12-4-2-11(3-5-12)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyCIEDTYZSOBBRGY-UHFFFAOYSA-N
XLogP3.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]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

2-(4-aminophenyl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 3846730
2-(4-methoxyphenyl)sulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28565140
butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
CID 99955524
2-(4-methoxyphenyl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7579194
ethyl 4-[[2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23095935
3-methoxy-N-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22777789
2-(4-methoxyphenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 28633089
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
4-methoxy-N-(4-phenacylsulfanylphenyl)benzamide
CID 19629302
N-[4-[2-(4-methoxyphenyl)sulfanylacetyl]phenyl]benzamide
CID 8673492
N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 22781220
4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22784713

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid (CID 47094711) is 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid is COc1ccc(SCC(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid?
The InChIKey is CIEDTYZSOBBRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-21-13-6-8-14(9-7-13)22-10-15(18)17-12-4-2-11(3-5-12)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid?
4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid has a molecular weight of 317.37 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 47094711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).