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

C20H25FN2O5S — CID 123179289

IUPAC3-fluoro-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
SMILESCC(C)CN(C[C@H](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/t17-/m1/s1
InChIKeyKQDICEVIKOEHNC-QGZVFWFLSA-N
MW424.49 g/mol
LogP3.37
Rot. Bonds10

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

3-fluoro-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide (PubChem CID 123179289) has the molecular formula C20H25FN2O5S and a molecular weight of 424.49 g/mol. Its IUPAC name is 3-fluoro-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
PubChem CID123179289
Molecular FormulaC20H25FN2O5S
Molecular Weight424.49 g/mol
Exact Mass424.15
IUPAC Name3-fluoro-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
SMILESCC(C)CN(C[C@H](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/t17-/m1/s1
InChIKeyKQDICEVIKOEHNC-QGZVFWFLSA-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'}

Analyze 3-fluoro-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-((2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-aminobenzenesulfonamide
CID 9888792
Darunavir metabolite M6
CID 139593398
(2R,3S)-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-isobutyl-4-nitrobenzenesulfonamide hydrochloride
CID 10276178
N-((2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
CID 10112927
tert-Butyl ((1S,2R)-1-benzyl-2-hydroxy-3-(isobutyl((4-nitrophenyl)sulfonyl)amino)propyl)carbamate
CID 10279676
N-[(2R)-2-(2-fluorophenyl)-1-hydroxypropan-2-yl]-4-nitrobenzenesulfonamide
CID 162419923
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
CID 2884853
4-(hydroxyamino)-N-[(2R,3S)-2-hydroxy-3-(2-hydroxyhydrazino)-4-phenyl-butyl]-N-isobutyl-benzenesulfonamide
CID 172877048
4-amino-N-[(2R,3S)-2-hydroxy-3-(methanesulfonamido)-4-phenyl-butyl]-N-isobutyl-benzenesulfonamide
CID 172877292
4-Amino-N-(3-amino-2-hydroxy-4-phenyl-butyl)-N-isobutyl-benzenesulfonamide
CID 23028504
Darunavir Impurity 14
CID 67889341
N-[3-ethoxycarbonyloxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2,2,2-trifluoroethanimidate
CID 59326261

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide (CID 123179289) is 3-fluoro-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide is CC(C)CN(C[C@H](O)CCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The InChIKey is KQDICEVIKOEHNC-QGZVFWFLSA-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/t17-/m1/s1.
What are the key properties of 3-fluoro-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
3-fluoro-N-[(2R)-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-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 123179289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).