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

C29H25ClN2O2S — CID 18906629

IUPACN-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
SMILESCc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3C)c2)c2ccccc2)cc1Cl
InChIInChI=1S/C29H25ClN2O2S/c1-19-9-6-7-14-25(19)28(33)31-22-12-8-13-24(17-22)35-27(21-10-4-3-5-11-21)29(34)32-23-16-15-20(2)26(30)18-23/h3-18,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyCDLRZYTYVBPRNO-UHFFFAOYSA-N
MW501.05 g/mol
LogP7.68
Rot. Bonds7

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

N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide (PubChem CID 18906629) has the molecular formula C29H25ClN2O2S and a molecular weight of 501.05 g/mol. Its IUPAC name is N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
PubChem CID18906629
Molecular FormulaC29H25ClN2O2S
Molecular Weight501.05 g/mol
Exact Mass500.13
IUPAC NameN-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
SMILESCc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3C)c2)c2ccccc2)cc1Cl
InChIInChI=1S/C29H25ClN2O2S/c1-19-9-6-7-14-25(19)28(33)31-22-12-8-13-24(17-22)35-27(21-10-4-3-5-11-21)29(34)32-23-16-15-20(2)26(30)18-23/h3-18,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyCDLRZYTYVBPRNO-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

2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096207
N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23100543
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 23100542
2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895816
2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895765
N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904038
4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896638
N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304958
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904055
2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896100
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 21167548
N-[(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305534

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide?
The IUPAC name of N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide (CID 18906629) is N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide is Cc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3C)c2)c2ccccc2)cc1Cl.
What is the InChIKey of N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide?
The InChIKey is CDLRZYTYVBPRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O2S/c1-19-9-6-7-14-25(19)28(33)31-22-12-8-13-24(17-22)35-27(21-10-4-3-5-11-21)29(34)32-23-16-15-20(2)26(30)18-23/h3-18,27H,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide?
N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide 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 N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide is sourced from PubChem (CID 18906629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).