4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid

C17H17NO3S — CID 2239528

IUPAC4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
SMILESCc1ccc(NC(=O)CSCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H17NO3S/c1-12-2-8-15(9-3-12)18-16(19)11-22-10-13-4-6-14(7-5-13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyPBGBVUUOWMBHDA-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.57
Rot. Bonds6

About 4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid

4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid (PubChem CID 2239528) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
PubChem CID2239528
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
SMILESCc1ccc(NC(=O)CSCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H17NO3S/c1-12-2-8-15(9-3-12)18-16(19)11-22-10-13-4-6-14(7-5-13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyPBGBVUUOWMBHDA-UHFFFAOYSA-N
XLogP3.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]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

4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 82178483
2-[(4-methylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 18270309
2-[(4-methylphenyl)methylsulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 9314343
2-[(4-methylphenyl)methylsulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 7922333
4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361496
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate
CID 5012492
5-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid
CID 43474328
2-benzylsulfanyl-N-phenylacetamide
CID 584914
ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7773460
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850
2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 875851

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid (CID 2239528) is 4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid is Cc1ccc(NC(=O)CSCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid?
The InChIKey is PBGBVUUOWMBHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12-2-8-15(9-3-12)18-16(19)11-22-10-13-4-6-14(7-5-13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid?
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 2239528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).