2,2,2-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]ethanesulfonamide

C25H20F9NO4S — CID 59192689

IUPAC2,2,2-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H20F9NO4S/c26-23(27,28)16-40(36,37)35-15-22(14-17-6-2-1-3-7-17,18-8-4-10-20(12-18)38-24(29,30)31)19-9-5-11-21(13-19)39-25(32,33)34/h1-13,35H,14-16H2
InChIKeyHIGZSPIFWKSORN-UHFFFAOYSA-N
MW601.49 g/mol
LogP6.49
Rot. Bonds10

About 2,2,2-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]ethanesulfonamide

2,2,2-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]ethanesulfonamide (PubChem CID 59192689) has the molecular formula C25H20F9NO4S and a molecular weight of 601.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]ethanesulfonamide
PubChem CID59192689
Molecular FormulaC25H20F9NO4S
Molecular Weight601.49 g/mol
Exact Mass601.10
IUPAC Name2,2,2-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H20F9NO4S/c26-23(27,28)16-40(36,37)35-15-22(14-17-6-2-1-3-7-17,18-8-4-10-20(12-18)38-24(29,30)31)19-9-5-11-21(13-19)39-25(32,33)34/h1-13,35H,14-16H2
InChIKeyHIGZSPIFWKSORN-UHFFFAOYSA-N
XLogP6.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.49
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]ethanesulfonamide (CID 59192689) is 2,2,2-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]ethanesulfonamide is O=S(=O)(CC(F)(F)F)NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]ethanesulfonamide?
The InChIKey is HIGZSPIFWKSORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F9NO4S/c26-23(27,28)16-40(36,37)35-15-22(14-17-6-2-1-3-7-17,18-8-4-10-20(12-18)38-24(29,30)31)19-9-5-11-21(13-19)39-25(32,33)34/h1-13,35H,14-16H2.
What are the key properties of 2,2,2-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]ethanesulfonamide?
2,2,2-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]ethanesulfonamide has a molecular weight of 601.49 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]ethanesulfonamide is sourced from PubChem (CID 59192689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).