N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide

C16H18N2O5S — CID 43001005

IUPACN-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCCC(C)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H18N2O5S/c1-3-11(2)12-4-6-13(7-5-12)17-24(22,23)14-8-9-16(19)15(10-14)18(20)21/h4-11,17,19H,3H2,1-2H3
InChIKeyCVXHXAHWLBOOQV-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.61
Rot. Bonds6

About N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide

N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide (PubChem CID 43001005) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
PubChem CID43001005
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC NameN-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCCC(C)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H18N2O5S/c1-3-11(2)12-4-6-13(7-5-12)17-24(22,23)14-8-9-16(19)15(10-14)18(20)21/h4-11,17,19H,3H2,1-2H3
InChIKeyCVXHXAHWLBOOQV-UHFFFAOYSA-N
XLogP3.61
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.61
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-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 30180860
N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide
CID 796582
4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 31580529
N-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43000996
N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 2697049
N-[4-[(2R)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 2697047
4-[(2S)-butan-2-yl]-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 2524649
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-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid
CID 65222533
4-butan-2-yl-N-[4-(methylsulfamoyl)phenyl]benzenesulfonamide
CID 17388091

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide (CID 43001005) is N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide is CCC(C)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The InChIKey is CVXHXAHWLBOOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-3-11(2)12-4-6-13(7-5-12)17-24(22,23)14-8-9-16(19)15(10-14)18(20)21/h4-11,17,19H,3H2,1-2H3.
What are the key properties of N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide has a molecular weight of 350.40 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 43001005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).