4-methyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide

C13H13N3O4S — CID 2836753

IUPAC4-methyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H13N3O4S/c1-9-6-7-11(8-12(9)16(17)18)21(19,20)15-13-5-3-4-10(2)14-13/h3-8H,1-2H3,(H,14,15)
InChIKeyOMRQTMASMDOPSA-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.41
Rot. Bonds4

About 4-methyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide

4-methyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide (PubChem CID 2836753) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-methyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide
PubChem CID2836753
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name4-methyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H13N3O4S/c1-9-6-7-11(8-12(9)16(17)18)21(19,20)15-13-5-3-4-10(2)14-13/h3-8H,1-2H3,(H,14,15)
InChIKeyOMRQTMASMDOPSA-UHFFFAOYSA-N
XLogP2.41
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
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 4-methyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide (CID 2836753) is 4-methyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide is Cc1cccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-methyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide?
The InChIKey is OMRQTMASMDOPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-9-6-7-11(8-12(9)16(17)18)21(19,20)15-13-5-3-4-10(2)14-13/h3-8H,1-2H3,(H,14,15).
What are the key properties of 4-methyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide?
4-methyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide has a molecular weight of 307.33 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2836753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).