3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C29H25ClN2O3S — CID 21167187

IUPAC3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESCCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2ccccc2)cc1
InChIInChI=1S/C29H25ClN2O3S/c1-2-35-25-15-11-23(12-16-25)32-29(34)27(20-7-4-3-5-8-20)36-26-17-13-24(14-18-26)31-28(33)21-9-6-10-22(30)19-21/h3-19,27H,2H2,1H3,(H,31,33)(H,32,34)
InChIKeyYBJIXIWHQPISGY-UHFFFAOYSA-N
MW517.05 g/mol
LogP7.46
Rot. Bonds9

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

3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 21167187) has the molecular formula C29H25ClN2O3S and a molecular weight of 517.05 g/mol. Its IUPAC name is 3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
PubChem CID21167187
Molecular FormulaC29H25ClN2O3S
Molecular Weight517.05 g/mol
Exact Mass516.13
IUPAC Name3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESCCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2ccccc2)cc1
InChIInChI=1S/C29H25ClN2O3S/c1-2-35-25-15-11-23(12-16-25)32-29(34)27(20-7-4-3-5-8-20)36-26-17-13-24(14-18-26)31-28(33)21-9-6-10-22(30)19-21/h3-19,27H,2H2,1H3,(H,31,33)(H,32,34)
InChIKeyYBJIXIWHQPISGY-UHFFFAOYSA-N
XLogP7.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.05
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 23099727
3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23100750
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903501
3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21168508
2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785382
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902925
3-chloro-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21169020
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168810
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168814
3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170728
N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316518
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-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 21167187) is 3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is CCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2ccccc2)cc1.
What is the InChIKey of 3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The InChIKey is YBJIXIWHQPISGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O3S/c1-2-35-25-15-11-23(12-16-25)32-29(34)27(20-7-4-3-5-8-20)36-26-17-13-24(14-18-26)31-28(33)21-9-6-10-22(30)19-21/h3-19,27H,2H2,1H3,(H,31,33)(H,32,34).
What are the key properties of 3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 517.05 g/mol, XLogP of 7.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 21167187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).