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

C14H14N2O5S — CID 170925249

IUPACN-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1C
InChIInChI=1S/C14H14N2O5S/c1-10-3-4-11(9-14(10)21-2)15-22(19,20)13-7-5-12(6-8-13)16(17)18/h3-9,15H,1-2H3
InChIKeyJCJLDFPSWYGBAT-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.71
Rot. Bonds5

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

N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide (PubChem CID 170925249) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide
PubChem CID170925249
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC NameN-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1C
InChIInChI=1S/C14H14N2O5S/c1-10-3-4-11(9-14(10)21-2)15-22(19,20)13-7-5-12(6-8-13)16(17)18/h3-9,15H,1-2H3
InChIKeyJCJLDFPSWYGBAT-UHFFFAOYSA-N
XLogP2.71
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.71
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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Related Compounds

N-(4-fluoro-3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 124620748
N-(3-bromo-4-methylphenyl)-4-nitrobenzenesulfonamide;ethane
CID 156650694
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide
CID 21367365
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
3,4,5-trimethoxy-N-(3-methoxy-4-methylphenyl)benzenesulfonamide
CID 18738997
N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2219506
N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 2947742
N-(4-chloro-3-methoxyphenyl)-4-methylbenzenesulfonamide
CID 169369934
N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2711951
methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate
CID 142680079
4-nitro-N-(2,3,5,6-tetramethylphenyl)benzenesulfonamide
CID 101434435
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide (CID 170925249) is N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1C.
What is the InChIKey of N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide?
The InChIKey is JCJLDFPSWYGBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-10-3-4-11(9-14(10)21-2)15-22(19,20)13-7-5-12(6-8-13)16(17)18/h3-9,15H,1-2H3.
What are the key properties of N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide?
N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide has a molecular weight of 322.34 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 170925249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).