3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C29H25ClN2O4S — CID 21168508

IUPAC3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESCOc1ccc(OC)c(NC(=O)C(Sc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2ccccc2)c1
InChIInChI=1S/C29H25ClN2O4S/c1-35-23-13-16-26(36-2)25(18-23)32-29(34)27(19-7-4-3-5-8-19)37-24-14-11-22(12-15-24)31-28(33)20-9-6-10-21(30)17-20/h3-18,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyIFEZACPSQUEGDF-UHFFFAOYSA-N
MW533.05 g/mol
LogP7.08
Rot. Bonds9

About 3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 21168508) has the molecular formula C29H25ClN2O4S and a molecular weight of 533.05 g/mol. Its IUPAC name is 3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
PubChem CID21168508
Molecular FormulaC29H25ClN2O4S
Molecular Weight533.05 g/mol
Exact Mass532.12
IUPAC Name3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESCOc1ccc(OC)c(NC(=O)C(Sc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2ccccc2)c1
InChIInChI=1S/C29H25ClN2O4S/c1-35-23-13-16-26(36-2)25(18-23)32-29(34)27(19-7-4-3-5-8-19)37-24-14-11-22(12-15-24)31-28(33)20-9-6-10-21(30)17-20/h3-18,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyIFEZACPSQUEGDF-UHFFFAOYSA-N
XLogP7.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.05
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168814
N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902911
N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23101598
3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21167187
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384093
8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786628
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169483
3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23100750
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168810
(2R)-N-(5-chloro-2-methoxyphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 1371327
methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 21167980
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21169445

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 21168508) is 3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is COc1ccc(OC)c(NC(=O)C(Sc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2ccccc2)c1.
What is the InChIKey of 3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The InChIKey is IFEZACPSQUEGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O4S/c1-35-23-13-16-26(36-2)25(18-23)32-29(34)27(19-7-4-3-5-8-19)37-24-14-11-22(12-15-24)31-28(33)20-9-6-10-21(30)17-20/h3-18,27H,1-2H3,(H,31,33)(H,32,34).
What are the key properties of 3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 533.05 g/mol, XLogP of 7.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 21168508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).