2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C24H21N3O5S — CID 22785321

IUPAC2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(=O)Nc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C24H21N3O5S/c1-15(28)25-16-6-8-17(9-7-16)26-22(29)14-33-19-12-10-18(11-13-19)27-23(30)20-4-2-3-5-21(20)24(31)32/h2-13H,14H2,1H3,(H,25,28)(H,26,29)(H,27,30)(H,31,32)
InChIKeyYAOIKPLAZDCNBC-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.33
Rot. Bonds8

About 2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785321) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22785321
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(=O)Nc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C24H21N3O5S/c1-15(28)25-16-6-8-17(9-7-16)26-22(29)14-33-19-12-10-18(11-13-19)27-23(30)20-4-2-3-5-21(20)24(31)32/h2-13H,14H2,1H3,(H,25,28)(H,26,29)(H,27,30)(H,31,32)
InChIKeyYAOIKPLAZDCNBC-UHFFFAOYSA-N
XLogP4.33
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[2-(4-acetamidoanilino)-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

2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785287
2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785292
2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785264
2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785296
2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785281
3-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22785327
2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784826
2-[[4-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785276
2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785275
N-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22777041
2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785294
2-(4-acetamidophenyl)sulfanyl-N-(4-methylsulfanylphenyl)acetamide
CID 42154208

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785321) is 2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is CC(=O)Nc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is YAOIKPLAZDCNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-15(28)25-16-6-8-17(9-7-16)26-22(29)14-33-19-12-10-18(11-13-19)27-23(30)20-4-2-3-5-21(20)24(31)32/h2-13H,14H2,1H3,(H,25,28)(H,26,29)(H,27,30)(H,31,32).
What are the key properties of 2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 463.52 g/mol, XLogP of 4.33, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).