N-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide

C26H28N2O4S — CID 23095951

IUPACN-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(OC)cc2OC)c2ccccc2)cc1
InChIInChI=1S/C26H28N2O4S/c1-4-8-24(29)27-19-11-14-21(15-12-19)33-25(18-9-6-5-7-10-18)26(30)28-22-16-13-20(31-2)17-23(22)32-3/h5-7,9-17,25H,4,8H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyQGGYDLZUBHXNIT-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.91
Rot. Bonds10

About N-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide

N-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide (PubChem CID 23095951) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide.

Molecular Properties

Compound NameN-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
PubChem CID23095951
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC NameN-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(OC)cc2OC)c2ccccc2)cc1
InChIInChI=1S/C26H28N2O4S/c1-4-8-24(29)27-19-11-14-21(15-12-19)33-25(18-9-6-5-7-10-18)26(30)28-22-16-13-20(31-2)17-23(22)32-3/h5-7,9-17,25H,4,8H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyQGGYDLZUBHXNIT-UHFFFAOYSA-N
XLogP5.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 22780109
N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22776672
N-(2,4-dimethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide
CID 21169527
2-(3-acetamidophenyl)sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 18901182
4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786414
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098239
N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23095714
N-[(Z)-3-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385982
N-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 23097051
N-[(Z)-3-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186580
(2R)-N-(2-ethoxyphenyl)-2-(4-methoxyphenyl)sulfanyl-2-phenylacetamide
CID 8907250
N-[(Z)-3-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190360

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The IUPAC name of N-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide (CID 23095951) is N-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide.
What is the SMILES notation for N-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The canonical SMILES for N-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide is CCCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(OC)cc2OC)c2ccccc2)cc1.
What is the InChIKey of N-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The InChIKey is QGGYDLZUBHXNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-4-8-24(29)27-19-11-14-21(15-12-19)33-25(18-9-6-5-7-10-18)26(30)28-22-16-13-20(31-2)17-23(22)32-3/h5-7,9-17,25H,4,8H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of N-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
N-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide has a molecular weight of 464.59 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide is sourced from PubChem (CID 23095951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).