2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C23H20N2O4S — CID 18895638

IUPAC2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCc1ccccc1NC(=O)CSc1cccc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C23H20N2O4S/c1-15-7-2-5-12-20(15)25-21(26)14-30-17-9-6-8-16(13-17)24-22(27)18-10-3-4-11-19(18)23(28)29/h2-13H,14H2,1H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeyHWPOLRSHAVLSHB-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.68
Rot. Bonds7

About 2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895638) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895638
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCc1ccccc1NC(=O)CSc1cccc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C23H20N2O4S/c1-15-7-2-5-12-20(15)25-21(26)14-30-17-9-6-8-16(13-17)24-22(27)18-10-3-4-11-19(18)23(28)29/h2-13H,14H2,1H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeyHWPOLRSHAVLSHB-UHFFFAOYSA-N
XLogP4.68
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]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

8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897360
methyl 2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 18906521
3-methyl-N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18906786
2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895629
N-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906524
N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 19298845
2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785281
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 18905634
2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895710
3-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22785327
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905346
8-[[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897382

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895638) is 2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is Cc1ccccc1NC(=O)CSc1cccc(NC(=O)c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is HWPOLRSHAVLSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-15-7-2-5-12-20(15)25-21(26)14-30-17-9-6-8-16(13-17)24-22(27)18-10-3-4-11-19(18)23(28)29/h2-13H,14H2,1H3,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 420.49 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).