N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide

C26H27N3O3S — CID 18901782

IUPACN-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SC(C(=O)Nc2ccc(NC(C)=O)cc2)c2ccccc2)c1
InChIInChI=1S/C26H27N3O3S/c1-3-8-24(31)28-22-11-7-12-23(17-22)33-25(19-9-5-4-6-10-19)26(32)29-21-15-13-20(14-16-21)27-18(2)30/h4-7,9-17,25H,3,8H2,1-2H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyAZKVTUFNVGRRST-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.86
Rot. Bonds9

About N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide

N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide (PubChem CID 18901782) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide.

Molecular Properties

Compound NameN-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
PubChem CID18901782
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SC(C(=O)Nc2ccc(NC(C)=O)cc2)c2ccccc2)c1
InChIInChI=1S/C26H27N3O3S/c1-3-8-24(31)28-22-11-7-12-23(17-22)33-25(19-9-5-4-6-10-19)26(32)29-21-15-13-20(14-16-21)27-18(2)30/h4-7,9-17,25H,3,8H2,1-2H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyAZKVTUFNVGRRST-UHFFFAOYSA-N
XLogP5.86
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903222
N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901747
N-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901729
5-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 18901789
N-(3-acetamidophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904304
2-(3-acetamidophenyl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 18901188
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901732
ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 18903193
N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903197
N-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide
CID 18912469
4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897229
4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid
CID 18897250

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The IUPAC name of N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide (CID 18901782) is N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide.
What is the SMILES notation for N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The canonical SMILES for N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide is CCCC(=O)Nc1cccc(SC(C(=O)Nc2ccc(NC(C)=O)cc2)c2ccccc2)c1.
What is the InChIKey of N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The InChIKey is AZKVTUFNVGRRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-3-8-24(31)28-22-11-7-12-23(17-22)33-25(19-9-5-4-6-10-19)26(32)29-21-15-13-20(14-16-21)27-18(2)30/h4-7,9-17,25H,3,8H2,1-2H3,(H,27,30)(H,28,31)(H,29,32).
What are the key properties of N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide has a molecular weight of 461.59 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide is sourced from PubChem (CID 18901782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).