4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide

C17H18F3N3O6S — CID 55865859

IUPAC4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide
SMILESCN(CC(O)COc1ccc(C(F)(F)F)cc1)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18F3N3O6S/c1-22(15-7-6-14(30(21,27)28)8-16(15)23(25)26)9-12(24)10-29-13-4-2-11(3-5-13)17(18,19)20/h2-8,12,24H,9-10H2,1H3,(H2,21,27,28)
InChIKeySNHIAJHFWFYRSJ-UHFFFAOYSA-N
MW449.41 g/mol
LogP2.14
Rot. Bonds8

About 4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide

4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide (PubChem CID 55865859) has the molecular formula C17H18F3N3O6S and a molecular weight of 449.41 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide
PubChem CID55865859
Molecular FormulaC17H18F3N3O6S
Molecular Weight449.41 g/mol
Exact Mass449.09
IUPAC Name4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide
SMILESCN(CC(O)COc1ccc(C(F)(F)F)cc1)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18F3N3O6S/c1-22(15-7-6-14(30(21,27)28)8-16(15)23(25)26)9-12(24)10-29-13-4-2-11(3-5-13)17(18,19)20/h2-8,12,24H,9-10H2,1H3,(H2,21,27,28)
InChIKeySNHIAJHFWFYRSJ-UHFFFAOYSA-N
XLogP2.14
TPSA136.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-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

1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 60524049
1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol
CID 47084473
methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate
CID 62004488
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile
CID 54979294
4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide
CID 47520078
4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587
4-[methyl(2-methylbutyl)amino]-3-(trifluoromethyl)benzenesulfonamide
CID 133321695
4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide
CID 133292166
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide
CID 60583664
4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 133431124
4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 133307729

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide (CID 55865859) is 4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide is CN(CC(O)COc1ccc(C(F)(F)F)cc1)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is SNHIAJHFWFYRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O6S/c1-22(15-7-6-14(30(21,27)28)8-16(15)23(25)26)9-12(24)10-29-13-4-2-11(3-5-13)17(18,19)20/h2-8,12,24H,9-10H2,1H3,(H2,21,27,28).
What are the key properties of 4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide?
4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 449.41 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55865859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).