N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide

C21H18N2O5S — CID 10862483

IUPACN-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
SMILESCc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H18N2O5S/c1-15-6-10-18(11-7-15)22(29(27,28)20-12-8-16(2)9-13-20)21(24)17-4-3-5-19(14-17)23(25)26/h3-14H,1-2H3
InChIKeyWIPLZSFVLSKGNG-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.25
Rot. Bonds5

About N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide

N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide (PubChem CID 10862483) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
PubChem CID10862483
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC NameN-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
SMILESCc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H18N2O5S/c1-15-6-10-18(11-7-15)22(29(27,28)20-12-8-16(2)9-13-20)21(24)17-4-3-5-19(14-17)23(25)26/h3-14H,1-2H3
InChIKeyWIPLZSFVLSKGNG-UHFFFAOYSA-N
XLogP4.25
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
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-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19210790
N-(benzenesulfonyl)-3-nitro-N-phenylbenzamide
CID 19211365
N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide
CID 19211368
N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide
CID 19211370
N-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide
CID 102060120
N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide
CID 19210794
[4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate
CID 23853971
N-(benzenesulfonyl)-3-nitrobenzohydrazide
CID 53437533
4-methyl-N-[4-[(4-methylbenzoyl)-naphthalen-2-ylsulfonylamino]phenyl]-N-naphthalen-2-ylsulfonylbenzamide
CID 5128744
N-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide
CID 1378971
N-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide
CID 23238246
[amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium
CID 6360103

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide?
The IUPAC name of N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide (CID 10862483) is N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide?
The canonical SMILES for N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide is Cc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide?
The InChIKey is WIPLZSFVLSKGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-15-6-10-18(11-7-15)22(29(27,28)20-12-8-16(2)9-13-20)21(24)17-4-3-5-19(14-17)23(25)26/h3-14H,1-2H3.
What are the key properties of N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide?
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide has a molecular weight of 410.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide is sourced from PubChem (CID 10862483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).