4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide

C12H17FN2O5S — CID 107155387

IUPAC4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide
SMILESCC(C)CC(O)CNS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O5S/c1-8(2)5-10(16)7-14-21(19,20)12-4-3-9(13)6-11(12)15(17)18/h3-4,6,8,10,14,16H,5,7H2,1-2H3
InChIKeyOOFGVSAKOVFYCT-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.42
Rot. Bonds7

About 4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide

4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide (PubChem CID 107155387) has the molecular formula C12H17FN2O5S and a molecular weight of 320.34 g/mol. Its IUPAC name is 4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide
PubChem CID107155387
Molecular FormulaC12H17FN2O5S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide
SMILESCC(C)CC(O)CNS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O5S/c1-8(2)5-10(16)7-14-21(19,20)12-4-3-9(13)6-11(12)15(17)18/h3-4,6,8,10,14,16H,5,7H2,1-2H3
InChIKeyOOFGVSAKOVFYCT-UHFFFAOYSA-N
XLogP1.42
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.42
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

4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 43502280
4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 43502076
N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide
CID 98542426
(2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid
CID 29285627
4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-nitrobenzenesulfonamide
CID 106143674
N-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 43246366
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide
CID 104626172
N-(1-amino-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzenesulfonamide
CID 65192922
4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene
CID 45156878
N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 61124834
2,4-difluoro-N-(2-hydroxybutyl)benzenesulfonamide
CID 5018850
N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 115754543

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide (CID 107155387) is 4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide is CC(C)CC(O)CNS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide?
The InChIKey is OOFGVSAKOVFYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O5S/c1-8(2)5-10(16)7-14-21(19,20)12-4-3-9(13)6-11(12)15(17)18/h3-4,6,8,10,14,16H,5,7H2,1-2H3.
What are the key properties of 4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide?
4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide has a molecular weight of 320.34 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 107155387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).