4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide

C10H13FN2O5S — CID 83187988

IUPAC4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide
SMILESCC(CCO)NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13FN2O5S/c1-7(4-5-14)12-19(17,18)8-2-3-9(11)10(6-8)13(15)16/h2-3,6-7,12,14H,4-5H2,1H3
InChIKeyVVCGCLCVJDOHGK-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.78
Rot. Bonds6

About 4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide

4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide (PubChem CID 83187988) has the molecular formula C10H13FN2O5S and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide
PubChem CID83187988
Molecular FormulaC10H13FN2O5S
Molecular Weight292.29 g/mol
Exact Mass292.05
IUPAC Name4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide
SMILESCC(CCO)NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13FN2O5S/c1-7(4-5-14)12-19(17,18)8-2-3-9(11)10(6-8)13(15)16/h2-3,6-7,12,14H,4-5H2,1H3
InChIKeyVVCGCLCVJDOHGK-UHFFFAOYSA-N
XLogP0.78
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.78
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-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 106442002
N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 115477856
3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 113318233
3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
CID 115477839
4-amino-3-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 83177701
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034551
4-fluoro-N-(3-hydroxybutyl)-3-nitrobenzenesulfonamide
CID 64911034
(2R)-2-[(4-fluoro-3-nitrophenyl)sulfonylamino]pentanoic acid
CID 107564868
4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide
CID 43502399
(2R)-2-[(4-fluoro-3-nitrophenyl)sulfonylamino]-N-propylpropanamide
CID 8800972
N-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide
CID 83186879
4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 64604894

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide (CID 83187988) is 4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide is CC(CCO)NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide?
The InChIKey is VVCGCLCVJDOHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O5S/c1-7(4-5-14)12-19(17,18)8-2-3-9(11)10(6-8)13(15)16/h2-3,6-7,12,14H,4-5H2,1H3.
What are the key properties of 4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide?
4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide has a molecular weight of 292.29 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 83187988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).