3-fluoro-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide

C20H25FN2O5S — CID 91380763

IUPAC3-fluoro-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
SMILESCC(C)CN(CC(O)CCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C20H25FN2O5S/c1-15(2)13-22(14-17(24)9-8-16-6-4-3-5-7-16)29(27,28)18-10-11-20(23(25)26)19(21)12-18/h3-7,10-12,15,17,24H,8-9,13-14H2,1-2H3
InChIKeyKQDICEVIKOEHNC-UHFFFAOYSA-N
MW424.49 g/mol
LogP3.37
Rot. Bonds10

About 3-fluoro-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide

3-fluoro-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide (PubChem CID 91380763) has the molecular formula C20H25FN2O5S and a molecular weight of 424.49 g/mol. Its IUPAC name is 3-fluoro-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
PubChem CID91380763
Molecular FormulaC20H25FN2O5S
Molecular Weight424.49 g/mol
Exact Mass424.15
IUPAC Name3-fluoro-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
SMILESCC(C)CN(CC(O)CCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C20H25FN2O5S/c1-15(2)13-22(14-17(24)9-8-16-6-4-3-5-7-16)29(27,28)18-10-11-20(23(25)26)19(21)12-18/h3-7,10-12,15,17,24H,8-9,13-14H2,1-2H3
InChIKeyKQDICEVIKOEHNC-UHFFFAOYSA-N
XLogP3.37
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide (CID 91380763) is 3-fluoro-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide is CC(C)CN(CC(O)CCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The InChIKey is KQDICEVIKOEHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O5S/c1-15(2)13-22(14-17(24)9-8-16-6-4-3-5-7-16)29(27,28)18-10-11-20(23(25)26)19(21)12-18/h3-7,10-12,15,17,24H,8-9,13-14H2,1-2H3.
What are the key properties of 3-fluoro-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
3-fluoro-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide has a molecular weight of 424.49 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 91380763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).