N-(4-methylphenyl)-3-nitrobenzenesulfonamide

C13H12N2O4S — CID 571647

IUPACN-(4-methylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H12N2O4S/c1-10-5-7-11(8-6-10)14-20(18,19)13-4-2-3-12(9-13)15(16)17/h2-9,14H,1H3
InChIKeyORIAXWVUHQXKKI-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.70
Rot. Bonds4

About N-(4-methylphenyl)-3-nitrobenzenesulfonamide

N-(4-methylphenyl)-3-nitrobenzenesulfonamide (PubChem CID 571647) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-nitrobenzenesulfonamide
PubChem CID571647
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC NameN-(4-methylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H12N2O4S/c1-10-5-7-11(8-6-10)14-20(18,19)13-4-2-3-12(9-13)15(16)17/h2-9,14H,1H3
InChIKeyORIAXWVUHQXKKI-UHFFFAOYSA-N
XLogP2.70
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-Methyl-5-nitrobenzenesulfonic acid
CID 8458
Benzenesulfonamide, 4-methyl-N-(4-nitrophenyl)-
CID 69772
Diaminostilbenedisulfonic acid
CID 6668
4,4'-Dinitro-2,2'-stilbenedisulfonic acid
CID 5282251
4,4'-Diamino-2,2'-stilbenedisulfonic acid, (E)-
CID 5284378
5-amino-N,2-dimethylbenzene-1-sulfonamide
CID 235521
4-Amino-4'-nitrostilbene-2,2'-disulfonic acid
CID 5473847
Disodium 4,4'-dinitro-2,2'-stilbenedisulfonate
CID 6433384
Dinsed
CID 14895
N,N,2-trimethyl-5-nitrobenzenesulfonamide
CID 2921148
4-Methyl-N-(4-methylphenyl)benzenesulfonamide
CID 69034
2'-Nitro-p-toluenesulfonanilide
CID 257969

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-methylphenyl)-3-nitrobenzenesulfonamide (CID 571647) is N-(4-methylphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-methylphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-methylphenyl)-3-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is ORIAXWVUHQXKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-10-5-7-11(8-6-10)14-20(18,19)13-4-2-3-12(9-13)15(16)17/h2-9,14H,1H3.
What are the key properties of N-(4-methylphenyl)-3-nitrobenzenesulfonamide?
N-(4-methylphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 292.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 571647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).