N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide

C14H14N2O5S — CID 31579190

IUPACN-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5S/c1-9-4-3-5-10(2)14(9)15-22(20,21)11-6-7-13(17)12(8-11)16(18)19/h3-8,15,17H,1-2H3
InChIKeyJXTCXNUQJCXHLP-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.72
Rot. Bonds4

About N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide

N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide (PubChem CID 31579190) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
PubChem CID31579190
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC NameN-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5S/c1-9-4-3-5-10(2)14(9)15-22(20,21)11-6-7-13(17)12(8-11)16(18)19/h3-8,15,17H,1-2H3
InChIKeyJXTCXNUQJCXHLP-UHFFFAOYSA-N
XLogP2.72
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.72
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-hydroxy-3-nitrobenzenesulfonamide
CID 31579700
4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 31580529
N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 30180860
N-(6-fluoro-2-pyridinyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 104821684
4-hydroxy-N-(6-methyl-3-pyridinyl)-3-nitrobenzenesulfonamide
CID 81496749
4-hydroxy-N-methoxy-3-nitrobenzenesulfonamide
CID 60700422
4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]benzamide
CID 16961071
4-hydroxy-3-nitro-N-pyridin-3-ylbenzenesulfonamide
CID 43217817
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 3768669
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide
CID 43069459
3-hydroxy-N-(2-methyl-3-nitrophenyl)benzenesulfonamide
CID 107810881

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide (CID 31579190) is N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide is Cc1cccc(C)c1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The InChIKey is JXTCXNUQJCXHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-9-4-3-5-10(2)14(9)15-22(20,21)11-6-7-13(17)12(8-11)16(18)19/h3-8,15,17H,1-2H3.
What are the key properties of N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide has a molecular weight of 322.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 31579190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).