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

C29H25N3O4S — CID 23101136

IUPAC3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc([N+](=O)[O-])cc3C)c3ccccc3)cc2)c1
InChIInChI=1S/C29H25N3O4S/c1-19-7-6-10-22(17-19)28(33)30-23-11-14-25(15-12-23)37-27(21-8-4-3-5-9-21)29(34)31-26-16-13-24(32(35)36)18-20(26)2/h3-18,27H,1-2H3,(H,30,33)(H,31,34)
InChIKeySVRDRLYVTCMHLP-UHFFFAOYSA-N
MW511.60 g/mol
LogP6.94
Rot. Bonds8

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

3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 23101136) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is 3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
PubChem CID23101136
Molecular FormulaC29H25N3O4S
Molecular Weight511.60 g/mol
Exact Mass511.16
IUPAC Name3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc([N+](=O)[O-])cc3C)c3ccccc3)cc2)c1
InChIInChI=1S/C29H25N3O4S/c1-19-7-6-10-22(17-19)28(33)30-23-11-14-25(15-12-23)37-27(21-8-4-3-5-9-21)29(34)31-26-16-13-24(32(35)36)18-20(26)2/h3-18,27H,1-2H3,(H,30,33)(H,31,34)
InChIKeySVRDRLYVTCMHLP-UHFFFAOYSA-N
XLogP6.94
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169110
N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21169111
(2R)-N-(2-methyl-4-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 7183598
4-methyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907242
N-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 23097973
2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170406
methyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 21169046
N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23100209
N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23101156
N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905227
2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
CID 22780313
N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21168074

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 23101136) is 3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is Cc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc([N+](=O)[O-])cc3C)c3ccccc3)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The InChIKey is SVRDRLYVTCMHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-19-7-6-10-22(17-19)28(33)30-23-11-14-25(15-12-23)37-27(21-8-4-3-5-9-21)29(34)31-26-16-13-24(32(35)36)18-20(26)2/h3-18,27H,1-2H3,(H,30,33)(H,31,34).
What are the key properties of 3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 511.60 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 23101136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).