2-(4-methylanilino)-5-nitrobenzenesulfonamide

C13H13N3O4S — CID 44586683

IUPAC2-(4-methylanilino)-5-nitrobenzenesulfonamide
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)cc1
InChIInChI=1S/C13H13N3O4S/c1-9-2-4-10(5-3-9)15-12-7-6-11(16(17)18)8-13(12)21(14,19)20/h2-8,15H,1H3,(H2,14,19,20)
InChIKeyJAPFOGCBNAFZBR-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.29
Rot. Bonds4

About 2-(4-methylanilino)-5-nitrobenzenesulfonamide

2-(4-methylanilino)-5-nitrobenzenesulfonamide (PubChem CID 44586683) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-(4-methylanilino)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(4-methylanilino)-5-nitrobenzenesulfonamide
PubChem CID44586683
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-(4-methylanilino)-5-nitrobenzenesulfonamide
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)cc1
InChIInChI=1S/C13H13N3O4S/c1-9-2-4-10(5-3-9)15-12-7-6-11(16(17)18)8-13(12)21(14,19)20/h2-8,15H,1H3,(H2,14,19,20)
InChIKeyJAPFOGCBNAFZBR-UHFFFAOYSA-N
XLogP2.29
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.29
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(4-methylanilino)-5-nitrobenzenesulfonamide (CID 44586683) is 2-(4-methylanilino)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(4-methylanilino)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(4-methylanilino)-5-nitrobenzenesulfonamide is Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)cc1.
What is the InChIKey of 2-(4-methylanilino)-5-nitrobenzenesulfonamide?
The InChIKey is JAPFOGCBNAFZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-9-2-4-10(5-3-9)15-12-7-6-11(16(17)18)8-13(12)21(14,19)20/h2-8,15H,1H3,(H2,14,19,20).
What are the key properties of 2-(4-methylanilino)-5-nitrobenzenesulfonamide?
2-(4-methylanilino)-5-nitrobenzenesulfonamide has a molecular weight of 307.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 44586683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).