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

C13H12N2O5S — CID 2906277

IUPACN-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C13H12N2O5S/c1-9-7-10(5-6-13(9)16)14-21(19,20)12-4-2-3-11(8-12)15(17)18/h2-8,14,16H,1H3
InChIKeyRRWYXVVIKNMSAE-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.41
Rot. Bonds4

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

N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide (PubChem CID 2906277) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide
PubChem CID2906277
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC NameN-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C13H12N2O5S/c1-9-7-10(5-6-13(9)16)14-21(19,20)12-4-2-3-11(8-12)15(17)18/h2-8,14,16H,1H3
InChIKeyRRWYXVVIKNMSAE-UHFFFAOYSA-N
XLogP2.41
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 64794397
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202762
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide
CID 110756916
[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid
CID 52940009
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678
3-[(3-nitrophenyl)sulfonylamino]benzoate
CID 7452082
N-(2,3-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 22773660
N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2962820

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide (CID 2906277) is N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide is Cc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O.
What is the InChIKey of N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is RRWYXVVIKNMSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-9-7-10(5-6-13(9)16)14-21(19,20)12-4-2-3-11(8-12)15(17)18/h2-8,14,16H,1H3.
What are the key properties of N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide?
N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 308.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2906277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).