N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methylsulfanylphenyl)but-1-ynyl]benzenesulfonamide

C22H24F3NO3S2 — CID 134955319

IUPACN-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methylsulfanylphenyl)but-1-ynyl]benzenesulfonamide
SMILESCCCCN(C#C[C@](O)(c1ccc(SC)cc1)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24F3NO3S2/c1-4-5-15-26(31(28,29)20-12-6-17(2)7-13-20)16-14-21(27,22(23,24)25)18-8-10-19(30-3)11-9-18/h6-13,27H,4-5,15H2,1-3H3/t21-/m0/s1
InChIKeyANFNSATZZLJHCB-NRFANRHFSA-N
MW471.57 g/mol
LogP4.92
Rot. Bonds7

About N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methylsulfanylphenyl)but-1-ynyl]benzenesulfonamide

N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methylsulfanylphenyl)but-1-ynyl]benzenesulfonamide (PubChem CID 134955319) has the molecular formula C22H24F3NO3S2 and a molecular weight of 471.57 g/mol. Its IUPAC name is N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methylsulfanylphenyl)but-1-ynyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methylsulfanylphenyl)but-1-ynyl]benzenesulfonamide
PubChem CID134955319
Molecular FormulaC22H24F3NO3S2
Molecular Weight471.57 g/mol
Exact Mass471.11
IUPAC NameN-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methylsulfanylphenyl)but-1-ynyl]benzenesulfonamide
SMILESCCCCN(C#C[C@](O)(c1ccc(SC)cc1)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24F3NO3S2/c1-4-5-15-26(31(28,29)20-12-6-17(2)7-13-20)16-14-21(27,22(23,24)25)18-8-10-19(30-3)11-9-18/h6-13,27H,4-5,15H2,1-3H3/t21-/m0/s1
InChIKeyANFNSATZZLJHCB-NRFANRHFSA-N
XLogP4.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methylsulfanylphenyl)but-1-ynyl]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-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methylsulfanylphenyl)but-1-ynyl]benzenesulfonamide?
The IUPAC name of N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methylsulfanylphenyl)but-1-ynyl]benzenesulfonamide (CID 134955319) is N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methylsulfanylphenyl)but-1-ynyl]benzenesulfonamide.
What is the SMILES notation for N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methylsulfanylphenyl)but-1-ynyl]benzenesulfonamide?
The canonical SMILES for N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methylsulfanylphenyl)but-1-ynyl]benzenesulfonamide is CCCCN(C#C[C@](O)(c1ccc(SC)cc1)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methylsulfanylphenyl)but-1-ynyl]benzenesulfonamide?
The InChIKey is ANFNSATZZLJHCB-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24F3NO3S2/c1-4-5-15-26(31(28,29)20-12-6-17(2)7-13-20)16-14-21(27,22(23,24)25)18-8-10-19(30-3)11-9-18/h6-13,27H,4-5,15H2,1-3H3/t21-/m0/s1.
What are the key properties of N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methylsulfanylphenyl)but-1-ynyl]benzenesulfonamide?
N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methylsulfanylphenyl)but-1-ynyl]benzenesulfonamide has a molecular weight of 471.57 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methylsulfanylphenyl)but-1-ynyl]benzenesulfonamide is sourced from PubChem (CID 134955319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).