N-(2-hydroxy-5-methylphenyl)-4-nitrobenzenesulfonamide

C13H12N2O5S — CID 804163

IUPACN-(2-hydroxy-5-methylphenyl)-4-nitrobenzenesulfonamide
SMILESCc1ccc(O)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H12N2O5S/c1-9-2-7-13(16)12(8-9)14-21(19,20)11-5-3-10(4-6-11)15(17)18/h2-8,14,16H,1H3
InChIKeyPGVLFFHIIKCKEJ-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.41
Rot. Bonds4

About N-(2-hydroxy-5-methylphenyl)-4-nitrobenzenesulfonamide

N-(2-hydroxy-5-methylphenyl)-4-nitrobenzenesulfonamide (PubChem CID 804163) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylphenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-methylphenyl)-4-nitrobenzenesulfonamide
PubChem CID804163
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC NameN-(2-hydroxy-5-methylphenyl)-4-nitrobenzenesulfonamide
SMILESCc1ccc(O)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H12N2O5S/c1-9-2-7-13(16)12(8-9)14-21(19,20)11-5-3-10(4-6-11)15(17)18/h2-8,14,16H,1H3
InChIKeyPGVLFFHIIKCKEJ-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 ≤ 500308.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-(2-hydroxy-5-methylphenyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-5-methylphenyl)-4-nitrobenzenesulfonamide (CID 804163) is N-(2-hydroxy-5-methylphenyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-5-methylphenyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-5-methylphenyl)-4-nitrobenzenesulfonamide is Cc1ccc(O)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(2-hydroxy-5-methylphenyl)-4-nitrobenzenesulfonamide?
The InChIKey is PGVLFFHIIKCKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-9-2-7-13(16)12(8-9)14-21(19,20)11-5-3-10(4-6-11)15(17)18/h2-8,14,16H,1H3.
What are the key properties of N-(2-hydroxy-5-methylphenyl)-4-nitrobenzenesulfonamide?
N-(2-hydroxy-5-methylphenyl)-4-nitrobenzenesulfonamide has a molecular weight of 308.32 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-(2-hydroxy-5-methylphenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 804163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).