N-[2-phenylsulfanyl-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide

C19H14F3NO4S3 — CID 166629358

IUPACN-[2-phenylsulfanyl-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Sc1ccccc1)c1ccccc1
InChIInChI=1S/C19H14F3NO4S3/c20-19(21,22)29(24,25)16-11-12-17(18(13-16)28-14-7-3-1-4-8-14)23-30(26,27)15-9-5-2-6-10-15/h1-13,23H
InChIKeyNGBCCWGICQDHFY-UHFFFAOYSA-N
MW473.52 g/mol
LogP4.93
Rot. Bonds6

About N-[2-phenylsulfanyl-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide

N-[2-phenylsulfanyl-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide (PubChem CID 166629358) has the molecular formula C19H14F3NO4S3 and a molecular weight of 473.52 g/mol. Its IUPAC name is N-[2-phenylsulfanyl-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-phenylsulfanyl-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
PubChem CID166629358
Molecular FormulaC19H14F3NO4S3
Molecular Weight473.52 g/mol
Exact Mass473.00
IUPAC NameN-[2-phenylsulfanyl-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Sc1ccccc1)c1ccccc1
InChIInChI=1S/C19H14F3NO4S3/c20-19(21,22)29(24,25)16-11-12-17(18(13-16)28-14-7-3-1-4-8-14)23-30(26,27)15-9-5-2-6-10-15/h1-13,23H
InChIKeyNGBCCWGICQDHFY-UHFFFAOYSA-N
XLogP4.93
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-phenylsulfanyl-4-(trifluoromethylsulfonyl)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-phenylsulfanyl-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-phenylsulfanyl-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide (CID 166629358) is N-[2-phenylsulfanyl-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-phenylsulfanyl-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-phenylsulfanyl-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Sc1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-phenylsulfanyl-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The InChIKey is NGBCCWGICQDHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4S3/c20-19(21,22)29(24,25)16-11-12-17(18(13-16)28-14-7-3-1-4-8-14)23-30(26,27)15-9-5-2-6-10-15/h1-13,23H.
What are the key properties of N-[2-phenylsulfanyl-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
N-[2-phenylsulfanyl-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide has a molecular weight of 473.52 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-phenylsulfanyl-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 166629358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).