4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide

C11H14N2O5S — CID 106191096

IUPAC4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
SMILESCC(C)=CCNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5S/c1-8(2)5-6-12-19(17,18)9-3-4-11(14)10(7-9)13(15)16/h3-5,7,12,14H,6H2,1-2H3
InChIKeyDVUHQJJXFGWUBE-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.54
Rot. Bonds5

About 4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide

4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide (PubChem CID 106191096) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
PubChem CID106191096
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
SMILESCC(C)=CCNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5S/c1-8(2)5-6-12-19(17,18)9-3-4-11(14)10(7-9)13(15)16/h3-5,7,12,14H,6H2,1-2H3
InChIKeyDVUHQJJXFGWUBE-UHFFFAOYSA-N
XLogP1.54
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 43398029
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]acetamide
CID 43217851
N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 115306079
4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide
CID 65112999
3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 115427428
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43400349
4-hydroxy-N-(4-methoxybutyl)-3-nitrobenzenesulfonamide
CID 61073218
4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
CID 106143830
4-hydroxy-N-methoxy-3-nitrobenzenesulfonamide
CID 60700422
2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid
CID 65222533
4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 83036735
4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide
CID 64532316

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide (CID 106191096) is 4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide is CC(C)=CCNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide?
The InChIKey is DVUHQJJXFGWUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-8(2)5-6-12-19(17,18)9-3-4-11(14)10(7-9)13(15)16/h3-5,7,12,14H,6H2,1-2H3.
What are the key properties of 4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide?
4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide has a molecular weight of 286.31 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 106191096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).