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

C28H22N4O6S — CID 21169110

IUPACN-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(Sc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIInChI=1S/C28H22N4O6S/c1-18-17-23(32(37)38)13-16-25(18)30-28(34)26(19-5-3-2-4-6-19)39-24-14-9-21(10-15-24)29-27(33)20-7-11-22(12-8-20)31(35)36/h2-17,26H,1H3,(H,29,33)(H,30,34)
InChIKeySQZYRQXLRHBQTQ-UHFFFAOYSA-N
MW542.57 g/mol
LogP6.54
Rot. Bonds9

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

N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 21169110) has the molecular formula C28H22N4O6S and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID21169110
Molecular FormulaC28H22N4O6S
Molecular Weight542.57 g/mol
Exact Mass542.13
IUPAC NameN-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(Sc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIInChI=1S/C28H22N4O6S/c1-18-17-23(32(37)38)13-16-25(18)30-28(34)26(19-5-3-2-4-6-19)39-24-14-9-21(10-15-24)29-27(33)20-7-11-22(12-8-20)31(35)36/h2-17,26H,1H3,(H,29,33)(H,30,34)
InChIKeySQZYRQXLRHBQTQ-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'}

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Related Compounds

3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23101136
(2R)-N-(2-methyl-4-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 7183598
N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23101156
4-methyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907242
N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21169111
N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21168422
2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170406
N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23100207
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21170234
2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
CID 22780313
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169483
N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23101348

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (CID 21169110) is N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(Sc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1.
What is the InChIKey of N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is SQZYRQXLRHBQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O6S/c1-18-17-23(32(37)38)13-16-25(18)30-28(34)26(19-5-3-2-4-6-19)39-24-14-9-21(10-15-24)29-27(33)20-7-11-22(12-8-20)31(35)36/h2-17,26H,1H3,(H,29,33)(H,30,34).
What are the key properties of N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-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-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 21169110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).