N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide

C28H22N4O6S — CID 21169111

IUPACN-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(Sc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1
InChIInChI=1S/C28H22N4O6S/c1-18-10-13-23(32(37)38)17-25(18)30-28(34)26(19-6-3-2-4-7-19)39-24-14-11-21(12-15-24)29-27(33)20-8-5-9-22(16-20)31(35)36/h2-17,26H,1H3,(H,29,33)(H,30,34)
InChIKeyJXYCSCHEMIPIBG-UHFFFAOYSA-N
MW542.57 g/mol
LogP6.54
Rot. Bonds9

About N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide

N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 21169111) has the molecular formula C28H22N4O6S and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID21169111
Molecular FormulaC28H22N4O6S
Molecular Weight542.57 g/mol
Exact Mass542.13
IUPAC NameN-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(Sc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1
InChIInChI=1S/C28H22N4O6S/c1-18-10-13-23(32(37)38)17-25(18)30-28(34)26(19-6-3-2-4-7-19)39-24-14-11-21(12-15-24)29-27(33)20-8-5-9-22(16-20)31(35)36/h2-17,26H,1H3,(H,29,33)(H,30,34)
InChIKeyJXYCSCHEMIPIBG-UHFFFAOYSA-N
XLogP6.54
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905227
3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23101136
2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
CID 22780313
N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169110
N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23100500
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-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21168074
N-[(Z)-3-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189743
N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21168997
N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21171090
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
CID 19317380

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (CID 21169111) is N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C(Sc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1.
What is the InChIKey of N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is JXYCSCHEMIPIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O6S/c1-18-10-13-23(32(37)38)17-25(18)30-28(34)26(19-6-3-2-4-7-19)39-24-14-11-21(12-15-24)29-27(33)20-8-5-9-22(16-20)31(35)36/h2-17,26H,1H3,(H,29,33)(H,30,34).
What are the key properties of N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?
N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 542.57 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 21169111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).