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

C29H25ClN2O2S — CID 18904908

IUPAC3-chloro-N-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESCc1cccc(NC(=O)C(Sc2cccc(NC(=O)c3cccc(Cl)c3)c2)c2ccccc2)c1C
InChIInChI=1S/C29H25ClN2O2S/c1-19-9-6-16-26(20(19)2)32-29(34)27(21-10-4-3-5-11-21)35-25-15-8-14-24(18-25)31-28(33)22-12-7-13-23(30)17-22/h3-18,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyJDOXZZNZQPQCTN-UHFFFAOYSA-N
MW501.05 g/mol
LogP7.68
Rot. Bonds7

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

3-chloro-N-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 18904908) has the molecular formula C29H25ClN2O2S and a molecular weight of 501.05 g/mol. Its IUPAC name is 3-chloro-N-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
PubChem CID18904908
Molecular FormulaC29H25ClN2O2S
Molecular Weight501.05 g/mol
Exact Mass500.13
IUPAC Name3-chloro-N-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESCc1cccc(NC(=O)C(Sc2cccc(NC(=O)c3cccc(Cl)c3)c2)c2ccccc2)c1C
InChIInChI=1S/C29H25ClN2O2S/c1-19-9-6-16-26(20(19)2)32-29(34)27(21-10-4-3-5-11-21)35-25-15-8-14-24(18-25)31-28(33)22-12-7-13-23(30)17-22/h3-18,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyJDOXZZNZQPQCTN-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-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904910
N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316485
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903460
4-methyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907218
2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902308
3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23100750
N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906909
4-fluoro-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904338
3-chloro-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18904951
3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899993
4-methoxy-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903762
N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906949

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 18904908) is 3-chloro-N-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is Cc1cccc(NC(=O)C(Sc2cccc(NC(=O)c3cccc(Cl)c3)c2)c2ccccc2)c1C.
What is the InChIKey of 3-chloro-N-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The InChIKey is JDOXZZNZQPQCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O2S/c1-19-9-6-16-26(20(19)2)32-29(34)27(21-10-4-3-5-11-21)35-25-15-8-14-24(18-25)31-28(33)22-12-7-13-23(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-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
3-chloro-N-[3-[2-(2,3-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-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18904908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).