N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide

C29H25ClN2O3S — CID 21167201

IUPACN-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3cccc(Cl)c3C)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H25ClN2O3S/c1-19-25(30)9-6-10-26(19)32-29(34)27(20-7-4-3-5-8-20)36-24-17-13-22(14-18-24)31-28(33)21-11-15-23(35-2)16-12-21/h3-18,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyRVOSJYXWARDNND-UHFFFAOYSA-N
MW517.05 g/mol
LogP7.38
Rot. Bonds8

About N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide

N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 21167201) has the molecular formula C29H25ClN2O3S and a molecular weight of 517.05 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
PubChem CID21167201
Molecular FormulaC29H25ClN2O3S
Molecular Weight517.05 g/mol
Exact Mass516.13
IUPAC NameN-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3cccc(Cl)c3C)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H25ClN2O3S/c1-19-25(30)9-6-10-26(19)32-29(34)27(20-7-4-3-5-8-20)36-24-17-13-22(14-18-24)31-28(33)21-11-15-23(35-2)16-12-21/h3-18,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyRVOSJYXWARDNND-UHFFFAOYSA-N
XLogP7.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.05
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 23099724
N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21168422
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903460
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 21167508
4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 23096520
N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186764
4-methoxy-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903762
N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903753
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168814
N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190334
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903796
3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21168508

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide (CID 21167201) is N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3cccc(Cl)c3C)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
The InChIKey is RVOSJYXWARDNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O3S/c1-19-25(30)9-6-10-26(19)32-29(34)27(20-7-4-3-5-8-20)36-24-17-13-22(14-18-24)31-28(33)21-11-15-23(35-2)16-12-21/h3-18,27H,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 517.05 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 21167201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).