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

C14H14N2O7S2 — CID 30180860

IUPACN-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCCS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H14N2O7S2/c1-2-24(20,21)11-5-3-10(4-6-11)15-25(22,23)12-7-8-14(17)13(9-12)16(18)19/h3-9,15,17H,2H2,1H3
InChIKeyQWGQODUIFXRBPJ-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.89
Rot. Bonds6

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

N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide (PubChem CID 30180860) has the molecular formula C14H14N2O7S2 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
PubChem CID30180860
Molecular FormulaC14H14N2O7S2
Molecular Weight386.41 g/mol
Exact Mass386.02
IUPAC NameN-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCCS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H14N2O7S2/c1-2-24(20,21)11-5-3-10(4-6-11)15-25(22,23)12-7-8-14(17)13(9-12)16(18)19/h3-9,15,17H,2H2,1H3
InChIKeyQWGQODUIFXRBPJ-UHFFFAOYSA-N
XLogP1.89
TPSA143.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43000996
4-hydroxy-N-(6-methyl-3-pyridinyl)-3-nitrobenzenesulfonamide
CID 81496749
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-pyridin-3-ylbenzenesulfonamide
CID 43217817
4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]benzamide
CID 16961071
4-hydroxy-3-nitro-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzenesulfonamide
CID 55767744
4-hydroxy-N-methoxy-3-nitrobenzenesulfonamide
CID 60700422
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 103740820
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]acetamide
CID 43217851
N-[4-[(4-fluoro-3-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 100820756

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide (CID 30180860) is N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide is CCS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The InChIKey is QWGQODUIFXRBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O7S2/c1-2-24(20,21)11-5-3-10(4-6-11)15-25(22,23)12-7-8-14(17)13(9-12)16(18)19/h3-9,15,17H,2H2,1H3.
What are the key properties of N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide has a molecular weight of 386.41 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 30180860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).