2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C29H26N2O2S — CID 23096207

IUPAC2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESCc1cccc(NC(=O)C(Sc2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc2)c1
InChIInChI=1S/C29H26N2O2S/c1-20-9-8-13-24(19-20)31-29(33)27(22-11-4-3-5-12-22)34-25-17-15-23(16-18-25)30-28(32)26-14-7-6-10-21(26)2/h3-19,27H,1-2H3,(H,30,32)(H,31,33)
InChIKeyRECLJUKFZAVDOK-UHFFFAOYSA-N
MW466.61 g/mol
LogP7.03
Rot. Bonds7

About 2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 23096207) has the molecular formula C29H26N2O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
PubChem CID23096207
Molecular FormulaC29H26N2O2S
Molecular Weight466.61 g/mol
Exact Mass466.17
IUPAC Name2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESCc1cccc(NC(=O)C(Sc2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc2)c1
InChIInChI=1S/C29H26N2O2S/c1-20-9-8-13-24(19-20)31-29(33)27(22-11-4-3-5-12-22)34-25-17-15-23(16-18-25)30-28(32)26-14-7-6-10-21(26)2/h3-19,27H,1-2H3,(H,30,32)(H,31,33)
InChIKeyRECLJUKFZAVDOK-UHFFFAOYSA-N
XLogP7.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 23100542
N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906629
N-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 23097973
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 21167548
N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23100543
3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 23099709
4-methyl-N-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096211
3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 23100077
2-methyl-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 19298875
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906951
4-fluoro-N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904339
4-[[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22786000

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The IUPAC name of 2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 23096207) is 2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is Cc1cccc(NC(=O)C(Sc2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc2)c1.
What is the InChIKey of 2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The InChIKey is RECLJUKFZAVDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O2S/c1-20-9-8-13-24(19-20)31-29(33)27(22-11-4-3-5-12-22)34-25-17-15-23(16-18-25)30-28(32)26-14-7-6-10-21(26)2/h3-19,27H,1-2H3,(H,30,32)(H,31,33).
What are the key properties of 2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 466.61 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 23096207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).