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

C25H26N2O2S — CID 18901747

IUPACN-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SC(C(=O)Nc2cccc(C)c2)c2ccccc2)c1
InChIInChI=1S/C25H26N2O2S/c1-3-9-23(28)26-21-14-8-15-22(17-21)30-24(19-11-5-4-6-12-19)25(29)27-20-13-7-10-18(2)16-20/h4-8,10-17,24H,3,9H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyGDZSZMHOVFCCLD-UHFFFAOYSA-N
MW418.56 g/mol
LogP6.21
Rot. Bonds8

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

N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide (PubChem CID 18901747) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide.

Molecular Properties

Compound NameN-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
PubChem CID18901747
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC NameN-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SC(C(=O)Nc2cccc(C)c2)c2ccccc2)c1
InChIInChI=1S/C25H26N2O2S/c1-3-9-23(28)26-21-14-8-15-22(17-21)30-24(19-11-5-4-6-12-19)25(29)27-20-13-7-10-18(2)16-20/h4-8,10-17,24H,3,9H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyGDZSZMHOVFCCLD-UHFFFAOYSA-N
XLogP6.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901782
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-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901732
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903222
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
ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 18903193
4-fluoro-N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904339
N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903168
4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897229
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903175

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The IUPAC name of N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide (CID 18901747) is N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide.
What is the SMILES notation for N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The canonical SMILES for N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide is CCCC(=O)Nc1cccc(SC(C(=O)Nc2cccc(C)c2)c2ccccc2)c1.
What is the InChIKey of N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The InChIKey is GDZSZMHOVFCCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-3-9-23(28)26-21-14-8-15-22(17-21)30-24(19-11-5-4-6-12-19)25(29)27-20-13-7-10-18(2)16-20/h4-8,10-17,24H,3,9H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide has a molecular weight of 418.56 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide is sourced from PubChem (CID 18901747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).