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

C19H14F3NO6S3 — CID 166635914

IUPACN-[2-(benzenesulfonyl)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H14F3NO6S3/c20-19(21,22)31(26,27)16-11-12-17(23-32(28,29)15-9-5-2-6-10-15)18(13-16)30(24,25)14-7-3-1-4-8-14/h1-13,23H
InChIKeyZMCQXRBDFIIALB-UHFFFAOYSA-N
MW505.52 g/mol
LogP3.61
Rot. Bonds6

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

N-[2-(benzenesulfonyl)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide (PubChem CID 166635914) has the molecular formula C19H14F3NO6S3 and a molecular weight of 505.52 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
PubChem CID166635914
Molecular FormulaC19H14F3NO6S3
Molecular Weight505.52 g/mol
Exact Mass504.99
IUPAC NameN-[2-(benzenesulfonyl)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H14F3NO6S3/c20-19(21,22)31(26,27)16-11-12-17(23-32(28,29)15-9-5-2-6-10-15)18(13-16)30(24,25)14-7-3-1-4-8-14/h1-13,23H
InChIKeyZMCQXRBDFIIALB-UHFFFAOYSA-N
XLogP3.61
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-(benzenesulfonyl)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide (CID 166635914) is N-[2-(benzenesulfonyl)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-(benzenesulfonyl)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfonyl)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The InChIKey is ZMCQXRBDFIIALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO6S3/c20-19(21,22)31(26,27)16-11-12-17(23-32(28,29)15-9-5-2-6-10-15)18(13-16)30(24,25)14-7-3-1-4-8-14/h1-13,23H.
What are the key properties of N-[2-(benzenesulfonyl)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
N-[2-(benzenesulfonyl)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide has a molecular weight of 505.52 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 166635914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).