N-(2-fluorophenyl)-N-(2-hydroxy-3-phenoxypropyl)-2-nitrobenzenesulfonamide

C21H19FN2O6S — CID 101231552

IUPACN-(2-fluorophenyl)-N-(2-hydroxy-3-phenoxypropyl)-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N(CC(O)COc1ccccc1)c1ccccc1F
InChIInChI=1S/C21H19FN2O6S/c22-18-10-4-5-11-19(18)23(14-16(25)15-30-17-8-2-1-3-9-17)31(28,29)21-13-7-6-12-20(21)24(26)27/h1-13,16,25H,14-15H2
InChIKeyXNHOAAIDGWJBNI-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.37
Rot. Bonds9

About N-(2-fluorophenyl)-N-(2-hydroxy-3-phenoxypropyl)-2-nitrobenzenesulfonamide

N-(2-fluorophenyl)-N-(2-hydroxy-3-phenoxypropyl)-2-nitrobenzenesulfonamide (PubChem CID 101231552) has the molecular formula C21H19FN2O6S and a molecular weight of 446.46 g/mol. Its IUPAC name is N-(2-fluorophenyl)-N-(2-hydroxy-3-phenoxypropyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-N-(2-hydroxy-3-phenoxypropyl)-2-nitrobenzenesulfonamide
PubChem CID101231552
Molecular FormulaC21H19FN2O6S
Molecular Weight446.46 g/mol
Exact Mass446.09
IUPAC NameN-(2-fluorophenyl)-N-(2-hydroxy-3-phenoxypropyl)-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N(CC(O)COc1ccccc1)c1ccccc1F
InChIInChI=1S/C21H19FN2O6S/c22-18-10-4-5-11-19(18)23(14-16(25)15-30-17-8-2-1-3-9-17)31(28,29)21-13-7-6-12-20(21)24(26)27/h1-13,16,25H,14-15H2
InChIKeyXNHOAAIDGWJBNI-UHFFFAOYSA-N
XLogP3.37
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
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'}

Analyze N-(2-fluorophenyl)-N-(2-hydroxy-3-phenoxypropyl)-2-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

propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890075
ethyl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890076
N-benzyl-2-nitro-N-(1-phenoxypropan-2-yl)benzenesulfonamide
CID 141311472
1-(2-nitroanilino)-3-phenoxypropan-2-ol
CID 23996910
4-fluoro-N-(2-hydroxy-3-phenoxypropyl)-N-methylbenzenesulfonamide
CID 122132161
2-(2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50891057
2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid
CID 50894406
N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 92852254
2-nitro-N-phenyl-N-propylbenzenesulfonamide
CID 167167551
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
(2R)-1-[(2-fluorophenyl)methyl-propan-2-ylamino]-3-phenoxypropan-2-ol
CID 93164345
[(2S)-2-hydroxy-3-phenoxypropyl] nitrate
CID 177409654

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-N-(2-hydroxy-3-phenoxypropyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-fluorophenyl)-N-(2-hydroxy-3-phenoxypropyl)-2-nitrobenzenesulfonamide (CID 101231552) is N-(2-fluorophenyl)-N-(2-hydroxy-3-phenoxypropyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-fluorophenyl)-N-(2-hydroxy-3-phenoxypropyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-fluorophenyl)-N-(2-hydroxy-3-phenoxypropyl)-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)N(CC(O)COc1ccccc1)c1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-N-(2-hydroxy-3-phenoxypropyl)-2-nitrobenzenesulfonamide?
The InChIKey is XNHOAAIDGWJBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O6S/c22-18-10-4-5-11-19(18)23(14-16(25)15-30-17-8-2-1-3-9-17)31(28,29)21-13-7-6-12-20(21)24(26)27/h1-13,16,25H,14-15H2.
What are the key properties of N-(2-fluorophenyl)-N-(2-hydroxy-3-phenoxypropyl)-2-nitrobenzenesulfonamide?
N-(2-fluorophenyl)-N-(2-hydroxy-3-phenoxypropyl)-2-nitrobenzenesulfonamide has a molecular weight of 446.46 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-N-(2-hydroxy-3-phenoxypropyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 101231552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).