3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide

C21H18F3NO4S2 — CID 11978172

IUPAC3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1cccc(C(F)(F)F)c1)c1cccc(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H18F3NO4S2/c22-21(23,24)17-7-4-6-16(14-17)12-13-25-31(28,29)20-11-5-10-19(15-20)30(26,27)18-8-2-1-3-9-18/h1-11,14-15,25H,12-13H2
InChIKeyWLEDTSGSRHAZIT-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.06
Rot. Bonds7

About 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide

3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide (PubChem CID 11978172) has the molecular formula C21H18F3NO4S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
PubChem CID11978172
Molecular FormulaC21H18F3NO4S2
Molecular Weight469.51 g/mol
Exact Mass469.06
IUPAC Name3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1cccc(C(F)(F)F)c1)c1cccc(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H18F3NO4S2/c22-21(23,24)17-7-4-6-16(14-17)12-13-25-31(28,29)20-11-5-10-19(15-20)30(26,27)18-8-2-1-3-9-18/h1-11,14-15,25H,12-13H2
InChIKeyWLEDTSGSRHAZIT-UHFFFAOYSA-N
XLogP4.06
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)sulfonyl-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 57430119
2-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 3763853
3-(benzenesulfonyl)-N-[2-(3,4-dichlorophenyl)ethyl]benzenesulfonamide
CID 11978291
N-[2-[3-(trifluoromethyl)phenyl]ethyl]methanesulfonamide
CID 5156375
N-(3,3-diphenylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 74226733
2,3,4-trifluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 3813210
N-benzyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 26534767
3-chloro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 30329371
N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11029080
3-fluoro-N-[2-(3-fluorophenyl)ethyl]benzenesulfonamide
CID 18097170
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethanesulfonyl chloride
CID 81358830
N-[2-[3-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 19388046

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide (CID 11978172) is 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide is O=S(=O)(NCCc1cccc(C(F)(F)F)c1)c1cccc(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is WLEDTSGSRHAZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4S2/c22-21(23,24)17-7-4-6-16(14-17)12-13-25-31(28,29)20-11-5-10-19(15-20)30(26,27)18-8-2-1-3-9-18/h1-11,14-15,25H,12-13H2.
What are the key properties of 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 469.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 11978172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).