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

C14H14N2O4S — CID 2250659

IUPACN-[(4-methylphenyl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O4S/c1-11-6-8-12(9-7-11)10-15-21(19,20)14-5-3-2-4-13(14)16(17)18/h2-9,15H,10H2,1H3
InChIKeyLNOAHUSDUICPSG-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.38
Rot. Bonds5

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

N-[(4-methylphenyl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 2250659) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-nitrobenzenesulfonamide
PubChem CID2250659
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC NameN-[(4-methylphenyl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O4S/c1-11-6-8-12(9-7-11)10-15-21(19,20)14-5-3-2-4-13(14)16(17)18/h2-9,15H,10H2,1H3
InChIKeyLNOAHUSDUICPSG-UHFFFAOYSA-N
XLogP2.38
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.38
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 N-[(4-methylphenyl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-nitrobenzenesulfonamide (CID 2250659) is N-[(4-methylphenyl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-nitrobenzenesulfonamide is Cc1ccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is LNOAHUSDUICPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-11-6-8-12(9-7-11)10-15-21(19,20)14-5-3-2-4-13(14)16(17)18/h2-9,15H,10H2,1H3.
What are the key properties of N-[(4-methylphenyl)methyl]-2-nitrobenzenesulfonamide?
N-[(4-methylphenyl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 306.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 2250659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).