N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide

C13H11FN2O5S — CID 31579700

IUPACN-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCc1cc(F)ccc1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11FN2O5S/c1-8-6-9(14)2-4-11(8)15-22(20,21)10-3-5-13(17)12(7-10)16(18)19/h2-7,15,17H,1H3
InChIKeyJBMZQERMTXSHAU-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.55
Rot. Bonds4

About N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide

N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide (PubChem CID 31579700) has the molecular formula C13H11FN2O5S and a molecular weight of 326.31 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
PubChem CID31579700
Molecular FormulaC13H11FN2O5S
Molecular Weight326.31 g/mol
Exact Mass326.04
IUPAC NameN-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCc1cc(F)ccc1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11FN2O5S/c1-8-6-9(14)2-4-11(8)15-22(20,21)10-3-5-13(17)12(7-10)16(18)19/h2-7,15,17H,1H3
InChIKeyJBMZQERMTXSHAU-UHFFFAOYSA-N
XLogP2.55
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
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-2-methylphenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 4815997
N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31579190
N-(4-fluoro-2-methylphenyl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 26886321
3-chloro-N-(4-fluoro-2-methylphenyl)-4-methylbenzenesulfonamide
CID 5003390
5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide
CID 80744952
4-hydroxy-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
CID 31579159
methyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate
CID 31808177
4-hydroxy-N-(6-methyl-3-pyridinyl)-3-nitrobenzenesulfonamide
CID 81496749
N-(4-fluoro-2-methylphenyl)benzenesulfonamide
CID 6470682
4-bromo-3-fluoro-N-(4-fluoro-2-methylphenyl)benzenesulfonamide
CID 97161961
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 3768669
N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4824317

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide (CID 31579700) is N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide is Cc1cc(F)ccc1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The InChIKey is JBMZQERMTXSHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O5S/c1-8-6-9(14)2-4-11(8)15-22(20,21)10-3-5-13(17)12(7-10)16(18)19/h2-7,15,17H,1H3.
What are the key properties of N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide has a molecular weight of 326.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 31579700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).