2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide

C11H15FN2O6S — CID 106156998

IUPAC2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide
SMILESCOCC(CCO)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H15FN2O6S/c1-20-7-8(4-5-15)13-21(18,19)11-6-9(14(16)17)2-3-10(11)12/h2-3,6,8,13,15H,4-5,7H2,1H3
InChIKeyOLOQXGLZMMVRBL-UHFFFAOYSA-N
MW322.31 g/mol
LogP0.41
Rot. Bonds8

About 2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide

2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide (PubChem CID 106156998) has the molecular formula C11H15FN2O6S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide
PubChem CID106156998
Molecular FormulaC11H15FN2O6S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide
SMILESCOCC(CCO)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H15FN2O6S/c1-20-7-8(4-5-15)13-21(18,19)11-6-9(14(16)17)2-3-10(11)12/h2-3,6,8,13,15H,4-5,7H2,1H3
InChIKeyOLOQXGLZMMVRBL-UHFFFAOYSA-N
XLogP0.41
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 50.41
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

3-Nitro-N-(tetrahydro-furan-2-ylmethyl)-benzenesulfonamide
CID 2885901
N-(3-methoxypropyl)-4-nitrobenzenesulfonamide
CID 2223597
Benzenesulfonamide, N-(2-hydroxyethyl)-3-nitro-
CID 89618
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide
CID 25263449
N-(2-methoxyethyl)-2-nitrobenzenesulfonamide
CID 1720499
N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 2164754
N-(2-methoxyethyl)-3-nitrobenzenesulfonamide
CID 2886037
N-Isopropyl 3-nitrobenzenesulfonamide
CID 232643
N1-(2-Hydroxyethyl)-3-nitrosulfanilamide
CID 289459
2-{[(3-Nitrophenyl)sulfanyl]amino}ethan-1-ol
CID 322450
N-(1-hydroxybutan-2-yl)-4-nitrobenzenesulfonamide
CID 2838455
N-(1-methoxypropan-2-yl)-4-nitrobenzenesulfonamide
CID 2904134

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide (CID 106156998) is 2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide is COCC(CCO)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide?
The InChIKey is OLOQXGLZMMVRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O6S/c1-20-7-8(4-5-15)13-21(18,19)11-6-9(14(16)17)2-3-10(11)12/h2-3,6,8,13,15H,4-5,7H2,1H3.
What are the key properties of 2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide?
2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide has a molecular weight of 322.31 g/mol, XLogP of 0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 106156998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).