N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide

C25H24Cl2N2O2S — CID 23098739

IUPACN-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C25H24Cl2N2O2S/c1-2-3-9-23(30)28-18-10-13-20(14-11-18)32-24(17-7-5-4-6-8-17)25(31)29-19-12-15-21(26)22(27)16-19/h4-8,10-16,24H,2-3,9H2,1H3,(H,28,30)(H,29,31)
InChIKeyNITOIUDPGMFUHB-UHFFFAOYSA-N
MW487.45 g/mol
LogP7.59
Rot. Bonds9

About N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide

N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide (PubChem CID 23098739) has the molecular formula C25H24Cl2N2O2S and a molecular weight of 487.45 g/mol. Its IUPAC name is N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide.

Molecular Properties

Compound NameN-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
PubChem CID23098739
Molecular FormulaC25H24Cl2N2O2S
Molecular Weight487.45 g/mol
Exact Mass486.09
IUPAC NameN-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C25H24Cl2N2O2S/c1-2-3-9-23(30)28-18-10-13-20(14-11-18)32-24(17-7-5-4-6-8-17)25(31)29-19-12-15-21(26)22(27)16-19/h4-8,10-16,24H,2-3,9H2,1H3,(H,28,30)(H,29,31)
InChIKeyNITOIUDPGMFUHB-UHFFFAOYSA-N
XLogP7.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.45
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 22782891
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098239
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903222
N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 22777992
N-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 22782001
N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903168
N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]pentanamide
CID 22778346
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903175
N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23095714
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901782
N-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 23097051
4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786434

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
The IUPAC name of N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide (CID 23098739) is N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide.
What is the SMILES notation for N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
The canonical SMILES for N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2)cc1.
What is the InChIKey of N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
The InChIKey is NITOIUDPGMFUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O2S/c1-2-3-9-23(30)28-18-10-13-20(14-11-18)32-24(17-7-5-4-6-8-17)25(31)29-19-12-15-21(26)22(27)16-19/h4-8,10-16,24H,2-3,9H2,1H3,(H,28,30)(H,29,31).
What are the key properties of N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide has a molecular weight of 487.45 g/mol, XLogP of 7.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 23098739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).