4-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide

C15H16N2O4S — CID 2884857

IUPAC4-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide
SMILESCc1ccccc1CNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O4S/c1-11-5-3-4-6-13(11)10-16-22(20,21)14-8-7-12(2)15(9-14)17(18)19/h3-9,16H,10H2,1-2H3
InChIKeyBNPJIKRNRUKNAD-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.69
Rot. Bonds5

About 4-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide

4-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 2884857) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide
PubChem CID2884857
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name4-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide
SMILESCc1ccccc1CNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O4S/c1-11-5-3-4-6-13(11)10-16-22(20,21)14-8-7-12(2)15(9-14)17(18)19/h3-9,16H,10H2,1-2H3
InChIKeyBNPJIKRNRUKNAD-UHFFFAOYSA-N
XLogP2.69
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide (CID 2884857) is 4-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide is Cc1ccccc1CNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is BNPJIKRNRUKNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-11-5-3-4-6-13(11)10-16-22(20,21)14-8-7-12(2)15(9-14)17(18)19/h3-9,16H,10H2,1-2H3.
What are the key properties of 4-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide?
4-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 320.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2884857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).