1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide

C22H16F7NO6S3 — CID 21035180

IUPAC1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESCC(NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C22H16F7NO6S3/c1-13(30-39(35,36)22(27,28)29)14-6-9-16(10-7-14)37(31,32)19-11-8-15(21(24,25)26)12-20(19)38(33,34)18-5-3-2-4-17(18)23/h2-13,30H,1H3
InChIKeyVQOWMIYJNKMYKK-UHFFFAOYSA-N
MW619.56 g/mol
LogP5.01
Rot. Bonds7

About 1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide

1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide (PubChem CID 21035180) has the molecular formula C22H16F7NO6S3 and a molecular weight of 619.56 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide
PubChem CID21035180
Molecular FormulaC22H16F7NO6S3
Molecular Weight619.56 g/mol
Exact Mass619.00
IUPAC Name1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESCC(NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C22H16F7NO6S3/c1-13(30-39(35,36)22(27,28)29)14-6-9-16(10-7-14)37(31,32)19-11-8-15(21(24,25)26)12-20(19)38(33,34)18-5-3-2-4-17(18)23/h2-13,30H,1H3
InChIKeyVQOWMIYJNKMYKK-UHFFFAOYSA-N
XLogP5.01
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide (CID 21035180) is 1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide is CC(NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The InChIKey is VQOWMIYJNKMYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F7NO6S3/c1-13(30-39(35,36)22(27,28)29)14-6-9-16(10-7-14)37(31,32)19-11-8-15(21(24,25)26)12-20(19)38(33,34)18-5-3-2-4-17(18)23/h2-13,30H,1H3.
What are the key properties of 1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide has a molecular weight of 619.56 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 21035180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).