3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C29H25ClN2O2S — CID 18904910

IUPAC3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESCc1ccc(C)c(NC(=O)C(Sc2cccc(NC(=O)c3cccc(Cl)c3)c2)c2ccccc2)c1
InChIInChI=1S/C29H25ClN2O2S/c1-19-14-15-20(2)26(16-19)32-29(34)27(21-8-4-3-5-9-21)35-25-13-7-12-24(18-25)31-28(33)22-10-6-11-23(30)17-22/h3-18,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyPHQSMDJUIQAPKO-UHFFFAOYSA-N
MW501.05 g/mol
LogP7.68
Rot. Bonds7

About 3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 18904910) has the molecular formula C29H25ClN2O2S and a molecular weight of 501.05 g/mol. Its IUPAC name is 3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
PubChem CID18904910
Molecular FormulaC29H25ClN2O2S
Molecular Weight501.05 g/mol
Exact Mass500.13
IUPAC Name3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESCc1ccc(C)c(NC(=O)C(Sc2cccc(NC(=O)c3cccc(Cl)c3)c2)c2ccccc2)c1
InChIInChI=1S/C29H25ClN2O2S/c1-19-14-15-20(2)26(16-19)32-29(34)27(21-8-4-3-5-9-21)35-25-13-7-12-24(18-25)31-28(33)22-10-6-11-23(30)17-22/h3-18,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyPHQSMDJUIQAPKO-UHFFFAOYSA-N
XLogP7.68
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.05
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904908
N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903470
4-methyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907218
N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904038
3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899993
N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906909
N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905227
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307271
3-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18904740
3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23100750
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906951
3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 18904380

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 18904910) is 3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is Cc1ccc(C)c(NC(=O)C(Sc2cccc(NC(=O)c3cccc(Cl)c3)c2)c2ccccc2)c1.
What is the InChIKey of 3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The InChIKey is PHQSMDJUIQAPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O2S/c1-19-14-15-20(2)26(16-19)32-29(34)27(21-8-4-3-5-9-21)35-25-13-7-12-24(18-25)31-28(33)22-10-6-11-23(30)17-22/h3-18,27H,1-2H3,(H,31,33)(H,32,34).
What are the key properties of 3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 501.05 g/mol, XLogP of 7.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18904910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).