4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide

C15H16N2O5S — CID 31580529

IUPAC4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide
SMILESCC(C)c1cccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H16N2O5S/c1-10(2)11-4-3-5-12(8-11)16-23(21,22)13-6-7-15(18)14(9-13)17(19)20/h3-10,16,18H,1-2H3
InChIKeyVOWHYXRWGMLJAX-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.22
Rot. Bonds5

About 4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide

4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide (PubChem CID 31580529) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide
PubChem CID31580529
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide
SMILESCC(C)c1cccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H16N2O5S/c1-10(2)11-4-3-5-12(8-11)16-23(21,22)13-6-7-15(18)14(9-13)17(19)20/h3-10,16,18H,1-2H3
InChIKeyVOWHYXRWGMLJAX-UHFFFAOYSA-N
XLogP3.22
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.22
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-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43001005
N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31579190
4-hydroxy-3-nitro-N-pyridin-3-ylbenzenesulfonamide
CID 43217817
N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 30180860
4-fluoro-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 26968411
4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-naphthalen-2-ylethyl)benzamide
CID 16961056
4-hydroxy-N-(6-methyl-3-pyridinyl)-3-nitrobenzenesulfonamide
CID 81496749
2,3,4-trihydroxy-N-[3-[(3-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide
CID 58626316
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
CID 43012060
N-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43000996
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43400349
N-(6-fluoro-2-pyridinyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 104821684

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide?
The IUPAC name of 4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide (CID 31580529) is 4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide?
The canonical SMILES for 4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide is CC(C)c1cccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide?
The InChIKey is VOWHYXRWGMLJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-10(2)11-4-3-5-12(8-11)16-23(21,22)13-6-7-15(18)14(9-13)17(19)20/h3-10,16,18H,1-2H3.
What are the key properties of 4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide?
4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide has a molecular weight of 336.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 31580529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).