3-chloro-4-fluoro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]benzenesulfonamide;ethane;hexane

C21H28ClF4NO3S — CID 142896139

IUPAC3-chloro-4-fluoro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]benzenesulfonamide;ethane;hexane
SMILESCC.CCCCCC.O=S(=O)(Nc1ccc(C(F)(F)F)c(O)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H8ClF4NO3S.C6H14.C2H6/c14-10-6-8(2-4-11(10)15)23(21,22)19-7-1-3-9(12(20)5-7)13(16,17)18;1-3-5-6-4-2;1-2/h1-6,19-20H;3-6H2,1-2H3;1-2H3
InChIKeyVIHCIHXYTUOATN-UHFFFAOYSA-N
MW485.97 g/mol
LogP7.62
Rot. Bonds6

About 3-chloro-4-fluoro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]benzenesulfonamide;ethane;hexane

3-chloro-4-fluoro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]benzenesulfonamide;ethane;hexane (PubChem CID 142896139) has the molecular formula C21H28ClF4NO3S and a molecular weight of 485.97 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]benzenesulfonamide;ethane;hexane.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]benzenesulfonamide;ethane;hexane
PubChem CID142896139
Molecular FormulaC21H28ClF4NO3S
Molecular Weight485.97 g/mol
Exact Mass485.14
IUPAC Name3-chloro-4-fluoro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]benzenesulfonamide;ethane;hexane
SMILESCC.CCCCCC.O=S(=O)(Nc1ccc(C(F)(F)F)c(O)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H8ClF4NO3S.C6H14.C2H6/c14-10-6-8(2-4-11(10)15)23(21,22)19-7-1-3-9(12(20)5-7)13(16,17)18;1-3-5-6-4-2;1-2/h1-6,19-20H;3-6H2,1-2H3;1-2H3
InChIKeyVIHCIHXYTUOATN-UHFFFAOYSA-N
XLogP7.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.97
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-chloro-4-fluoro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]benzenesulfonamide;ethane;hexane 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

3-fluoro-N-(3-hydroxy-4-methylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 67557776
N-(4-chloro-3-hydroxyphenyl)-3,4-difluorobenzenesulfonamide
CID 64788086
N-(3-chloro-4-fluorophenyl)-3,4-difluorobenzenesulfonamide
CID 8501061
3-chloro-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide
CID 889995
3-chloro-4-fluoro-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3809875
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 119041012
3-chloro-N-(3,5-dichlorophenyl)-4-fluorobenzenesulfonamide
CID 3742158
N-butyl-1-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822427
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-pentan-2-ylbenzamide
CID 46538107
3-chloro-N-[4-(dimethylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide
CID 8603687
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169369956
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-ethylbenzenesulfonamide
CID 3775544

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]benzenesulfonamide;ethane;hexane?
The IUPAC name of 3-chloro-4-fluoro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]benzenesulfonamide;ethane;hexane (CID 142896139) is 3-chloro-4-fluoro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]benzenesulfonamide;ethane;hexane.
What is the SMILES notation for 3-chloro-4-fluoro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]benzenesulfonamide;ethane;hexane?
The canonical SMILES for 3-chloro-4-fluoro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]benzenesulfonamide;ethane;hexane is CC.CCCCCC.O=S(=O)(Nc1ccc(C(F)(F)F)c(O)c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]benzenesulfonamide;ethane;hexane?
The InChIKey is VIHCIHXYTUOATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4NO3S.C6H14.C2H6/c14-10-6-8(2-4-11(10)15)23(21,22)19-7-1-3-9(12(20)5-7)13(16,17)18;1-3-5-6-4-2;1-2/h1-6,19-20H;3-6H2,1-2H3;1-2H3.
What are the key properties of 3-chloro-4-fluoro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]benzenesulfonamide;ethane;hexane?
3-chloro-4-fluoro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]benzenesulfonamide;ethane;hexane has a molecular weight of 485.97 g/mol, XLogP of 7.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]benzenesulfonamide;ethane;hexane is sourced from PubChem (CID 142896139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).