N-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide

C13H9N3O5S — CID 43000996

IUPACN-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H9N3O5S/c14-8-9-1-3-10(4-2-9)15-22(20,21)11-5-6-13(17)12(7-11)16(18)19/h1-7,15,17H
InChIKeyPQHVUHOISJBOAA-UHFFFAOYSA-N
MW319.30 g/mol
LogP1.97
Rot. Bonds4

About N-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide

N-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide (PubChem CID 43000996) has the molecular formula C13H9N3O5S and a molecular weight of 319.30 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide
PubChem CID43000996
Molecular FormulaC13H9N3O5S
Molecular Weight319.30 g/mol
Exact Mass319.03
IUPAC NameN-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H9N3O5S/c14-8-9-1-3-10(4-2-9)15-22(20,21)11-5-6-13(17)12(7-11)16(18)19/h1-7,15,17H
InChIKeyPQHVUHOISJBOAA-UHFFFAOYSA-N
XLogP1.97
TPSA133.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43001005
4-hydroxy-N-(6-methyl-3-pyridinyl)-3-nitrobenzenesulfonamide
CID 81496749
N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 61123919
4-hydroxy-3-nitro-N-pyridin-3-ylbenzenesulfonamide
CID 43217817
N-(4-cyanophenyl)-3-(4-nitro-1,3-benzoxazol-2-yl)benzenesulfonamide
CID 10223876
4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide
CID 3543009
N-(4-cyanophenyl)-3,4-dimethylbenzenesulfonamide
CID 26969626
N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31579190
4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 31580529
4-hydroxy-3-nitro-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzenesulfonamide
CID 55767744
N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide
CID 8523387

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide (CID 43000996) is N-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide is N#Cc1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The InChIKey is PQHVUHOISJBOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5S/c14-8-9-1-3-10(4-2-9)15-22(20,21)11-5-6-13(17)12(7-11)16(18)19/h1-7,15,17H.
What are the key properties of N-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
N-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide has a molecular weight of 319.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 43000996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).