4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

C24H21BrN2O4S — CID 18897201

IUPAC4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(SC(C(=O)Nc2ccccc2Br)c2ccccc2)c1
InChIInChI=1S/C24H21BrN2O4S/c25-19-11-4-5-12-20(19)27-24(31)23(16-7-2-1-3-8-16)32-18-10-6-9-17(15-18)26-21(28)13-14-22(29)30/h1-12,15,23H,13-14H2,(H,26,28)(H,27,31)(H,29,30)
InChIKeyOWUKEYUEWAJSST-UHFFFAOYSA-N
MW513.41 g/mol
LogP5.72
Rot. Bonds9

About 4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 18897201) has the molecular formula C24H21BrN2O4S and a molecular weight of 513.41 g/mol. Its IUPAC name is 4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID18897201
Molecular FormulaC24H21BrN2O4S
Molecular Weight513.41 g/mol
Exact Mass512.04
IUPAC Name4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(SC(C(=O)Nc2ccccc2Br)c2ccccc2)c1
InChIInChI=1S/C24H21BrN2O4S/c25-19-11-4-5-12-20(19)27-24(31)23(16-7-2-1-3-8-16)32-18-10-6-9-17(15-18)26-21(28)13-14-22(29)30/h1-12,15,23H,13-14H2,(H,26,28)(H,27,31)(H,29,30)
InChIKeyOWUKEYUEWAJSST-UHFFFAOYSA-N
XLogP5.72
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.41
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897213
4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid
CID 18897250
5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 18897265
N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906909
4-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897269
N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903197
N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903168
N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901747
4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897229
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901732
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903175
3,3-dimethyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18907506

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (CID 18897201) is 4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc(SC(C(=O)Nc2ccccc2Br)c2ccccc2)c1.
What is the InChIKey of 4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is OWUKEYUEWAJSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O4S/c25-19-11-4-5-12-20(19)27-24(31)23(16-7-2-1-3-8-16)32-18-10-6-9-17(15-18)26-21(28)13-14-22(29)30/h1-12,15,23H,13-14H2,(H,26,28)(H,27,31)(H,29,30).
What are the key properties of 4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 513.41 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18897201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).