N-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide

C9H13N3O5S — CID 83186879

IUPACN-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide
SMILESCC(CCO)NS(=O)(=O)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C9H13N3O5S/c1-7(4-5-13)11-18(16,17)8-2-3-9(10-6-8)12(14)15/h2-3,6-7,11,13H,4-5H2,1H3
InChIKeyWPAKMCHVLPBPAR-UHFFFAOYSA-N
MW275.29 g/mol
LogP0.04
Rot. Bonds6

About N-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide

N-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide (PubChem CID 83186879) has the molecular formula C9H13N3O5S and a molecular weight of 275.29 g/mol. Its IUPAC name is N-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide
PubChem CID83186879
Molecular FormulaC9H13N3O5S
Molecular Weight275.29 g/mol
Exact Mass275.06
IUPAC NameN-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide
SMILESCC(CCO)NS(=O)(=O)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C9H13N3O5S/c1-7(4-5-13)11-18(16,17)8-2-3-9(10-6-8)12(14)15/h2-3,6-7,11,13H,4-5H2,1H3
InChIKeyWPAKMCHVLPBPAR-UHFFFAOYSA-N
XLogP0.04
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 50.04
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

(2R)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid
CID 107824077
(2S)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid
CID 107824024
6-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 106282276
4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 83187988
N-(1-aminohexan-2-yl)-6-nitropyridine-3-sulfonamide
CID 80696978
N-(4-hydroxybutan-2-yl)pyridine-3-sulfonamide
CID 115477930
N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 115477856
3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
CID 115477839
N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115477896
6-(methylamino)-N-pentan-2-ylpyridine-3-sulfonamide
CID 55044216
N-[(S)-cyclopropyl(phenyl)methyl]-6-nitropyridine-3-sulfonamide
CID 95342733
N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115477818

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide?
The IUPAC name of N-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide (CID 83186879) is N-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide.
What is the SMILES notation for N-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide?
The canonical SMILES for N-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide is CC(CCO)NS(=O)(=O)c1ccc([N+](=O)[O-])nc1.
What is the InChIKey of N-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide?
The InChIKey is WPAKMCHVLPBPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5S/c1-7(4-5-13)11-18(16,17)8-2-3-9(10-6-8)12(14)15/h2-3,6-7,11,13H,4-5H2,1H3.
What are the key properties of N-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide?
N-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide has a molecular weight of 275.29 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide is sourced from PubChem (CID 83186879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).