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

C25H25ClN2O2S — CID 18901732

IUPACN-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SC(C(=O)Nc2cccc(Cl)c2C)c2ccccc2)c1
InChIInChI=1S/C25H25ClN2O2S/c1-3-9-23(29)27-19-12-7-13-20(16-19)31-24(18-10-5-4-6-11-18)25(30)28-22-15-8-14-21(26)17(22)2/h4-8,10-16,24H,3,9H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyTXWFHJGHFFBKFI-UHFFFAOYSA-N
MW453.01 g/mol
LogP6.86
Rot. Bonds8

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

N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide (PubChem CID 18901732) has the molecular formula C25H25ClN2O2S and a molecular weight of 453.01 g/mol. Its IUPAC name is N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide.

Molecular Properties

Compound NameN-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
PubChem CID18901732
Molecular FormulaC25H25ClN2O2S
Molecular Weight453.01 g/mol
Exact Mass452.13
IUPAC NameN-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SC(C(=O)Nc2cccc(Cl)c2C)c2ccccc2)c1
InChIInChI=1S/C25H25ClN2O2S/c1-3-9-23(29)27-19-12-7-13-20(16-19)31-24(18-10-5-4-6-11-18)25(30)28-22-15-8-14-21(26)17(22)2/h4-8,10-16,24H,3,9H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyTXWFHJGHFFBKFI-UHFFFAOYSA-N
XLogP6.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.01
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903168
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903175
N-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901729
N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901747
N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903197
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
2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902308
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906340
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903460
6-[[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896344
4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897213

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The IUPAC name of N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide (CID 18901732) is N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide.
What is the SMILES notation for N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The canonical SMILES for N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide is CCCC(=O)Nc1cccc(SC(C(=O)Nc2cccc(Cl)c2C)c2ccccc2)c1.
What is the InChIKey of N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The InChIKey is TXWFHJGHFFBKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2S/c1-3-9-23(29)27-19-12-7-13-20(16-19)31-24(18-10-5-4-6-11-18)25(30)28-22-15-8-14-21(26)17(22)2/h4-8,10-16,24H,3,9H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide has a molecular weight of 453.01 g/mol, XLogP of 6.86, 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-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide is sourced from PubChem (CID 18901732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).