N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide

C26H27ClN2O3S — CID 23098239

IUPACN-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(OC)c(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C26H27ClN2O3S/c1-3-4-10-24(30)28-19-11-14-21(15-12-19)33-25(18-8-6-5-7-9-18)26(31)29-20-13-16-23(32-2)22(27)17-20/h5-9,11-17,25H,3-4,10H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyCPBCSGGKFSJDFR-UHFFFAOYSA-N
MW483.03 g/mol
LogP6.95
Rot. Bonds10

About N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide

N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide (PubChem CID 23098239) has the molecular formula C26H27ClN2O3S and a molecular weight of 483.03 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
PubChem CID23098239
Molecular FormulaC26H27ClN2O3S
Molecular Weight483.03 g/mol
Exact Mass482.14
IUPAC NameN-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(OC)c(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C26H27ClN2O3S/c1-3-4-10-24(30)28-19-11-14-21(15-12-19)33-25(18-8-6-5-7-9-18)26(31)29-20-13-16-23(32-2)22(27)17-20/h5-9,11-17,25H,3-4,10H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyCPBCSGGKFSJDFR-UHFFFAOYSA-N
XLogP6.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.03
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098739
N-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 22782891
4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786414
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903222
N-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 22780109
N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23095714
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23100908
N-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 23095951
N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903168
N-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 22782001
4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786434
8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786649

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
The IUPAC name of N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide (CID 23098239) is N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide.
What is the SMILES notation for N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
The canonical SMILES for N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(OC)c(Cl)c2)c2ccccc2)cc1.
What is the InChIKey of N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
The InChIKey is CPBCSGGKFSJDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3S/c1-3-4-10-24(30)28-19-11-14-21(15-12-19)33-25(18-8-6-5-7-9-18)26(31)29-20-13-16-23(32-2)22(27)17-20/h5-9,11-17,25H,3-4,10H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide has a molecular weight of 483.03 g/mol, XLogP of 6.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 23098239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).