N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2-yl)phenyl]benzenesulfonamide

C24H17F6NO3S — CID 24776339

IUPACN-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C#Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C24H17F6NO3S/c25-23(26,27)17-31(35(33,34)21-9-5-2-6-10-21)20-13-11-19(12-14-20)22(32,24(28,29)30)16-15-18-7-3-1-4-8-18/h1-14,32H,17H2
InChIKeySAKKPZOSAFYJBK-UHFFFAOYSA-N
MW513.46 g/mol
LogP5.25
Rot. Bonds5

About N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2-yl)phenyl]benzenesulfonamide

N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2-yl)phenyl]benzenesulfonamide (PubChem CID 24776339) has the molecular formula C24H17F6NO3S and a molecular weight of 513.46 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2-yl)phenyl]benzenesulfonamide
PubChem CID24776339
Molecular FormulaC24H17F6NO3S
Molecular Weight513.46 g/mol
Exact Mass513.08
IUPAC NameN-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C#Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C24H17F6NO3S/c25-23(26,27)17-31(35(33,34)21-9-5-2-6-10-21)20-13-11-19(12-14-20)22(32,24(28,29)30)16-15-18-7-3-1-4-8-18/h1-14,32H,17H2
InChIKeySAKKPZOSAFYJBK-UHFFFAOYSA-N
XLogP5.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2-yl)phenyl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2-yl)phenyl]benzenesulfonamide (CID 24776339) is N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2-yl)phenyl]benzenesulfonamide is O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C#Cc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2-yl)phenyl]benzenesulfonamide?
The InChIKey is SAKKPZOSAFYJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6NO3S/c25-23(26,27)17-31(35(33,34)21-9-5-2-6-10-21)20-13-11-19(12-14-20)22(32,24(28,29)30)16-15-18-7-3-1-4-8-18/h1-14,32H,17H2.
What are the key properties of N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2-yl)phenyl]benzenesulfonamide?
N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2-yl)phenyl]benzenesulfonamide has a molecular weight of 513.46 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24776339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).