N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate

C13H14N2O5S — CID 90481492

IUPACN-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
SMILESCc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.O
InChIInChI=1S/C13H12N2O4S.H2O/c1-10-5-7-11(8-6-10)14-20(18,19)13-4-2-3-12(9-13)15(16)17;/h2-9,14H,1H3;1H2
InChIKeyDJYALQHRUNRZDF-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.88
Rot. Bonds4

About N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate

N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate (PubChem CID 90481492) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
PubChem CID90481492
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC NameN-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
SMILESCc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.O
InChIInChI=1S/C13H12N2O4S.H2O/c1-10-5-7-11(8-6-10)14-20(18,19)13-4-2-3-12(9-13)15(16)17;/h2-9,14H,1H3;1H2
InChIKeyDJYALQHRUNRZDF-UHFFFAOYSA-N
XLogP1.88
TPSA120.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.88
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'}

Analyze N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202762
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
[4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate
CID 2888384
N-(3-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 64794397
N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide
CID 2906277
N-(2,4-dimethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26538703
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678
N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 2975037
1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide
CID 49186392
N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide
CID 110756916
N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517404

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate?
The IUPAC name of N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate (CID 90481492) is N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate.
What is the SMILES notation for N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate?
The canonical SMILES for N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate is Cc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.O.
What is the InChIKey of N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate?
The InChIKey is DJYALQHRUNRZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S.H2O/c1-10-5-7-11(8-6-10)14-20(18,19)13-4-2-3-12(9-13)15(16)17;/h2-9,14H,1H3;1H2.
What are the key properties of N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate?
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate has a molecular weight of 310.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate is sourced from PubChem (CID 90481492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).