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

C22H16F7NO7S3 — CID 10349119

IUPAC1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESC[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C22H16F7NO7S3/c1-13(30-40(35,36)22(27,28)29)14-6-9-16(10-7-14)38(31,32)19-11-8-15(37-21(24,25)26)12-20(19)39(33,34)18-5-3-2-4-17(18)23/h2-13,30H,1H3/t13-/m0/s1
InChIKeyNZGSTGQQXZPWQE-ZDUSSCGKSA-N
MW635.56 g/mol
LogP4.89
Rot. Bonds8

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

1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide (PubChem CID 10349119) has the molecular formula C22H16F7NO7S3 and a molecular weight of 635.56 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide
PubChem CID10349119
Molecular FormulaC22H16F7NO7S3
Molecular Weight635.56 g/mol
Exact Mass635.00
IUPAC Name1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESC[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C22H16F7NO7S3/c1-13(30-40(35,36)22(27,28)29)14-6-9-16(10-7-14)38(31,32)19-11-8-15(37-21(24,25)26)12-20(19)39(33,34)18-5-3-2-4-17(18)23/h2-13,30H,1H3/t13-/m0/s1
InChIKeyNZGSTGQQXZPWQE-ZDUSSCGKSA-N
XLogP4.89
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide (CID 10349119) is 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide is C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The InChIKey is NZGSTGQQXZPWQE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H16F7NO7S3/c1-13(30-40(35,36)22(27,28)29)14-6-9-16(10-7-14)38(31,32)19-11-8-15(37-21(24,25)26)12-20(19)39(33,34)18-5-3-2-4-17(18)23/h2-13,30H,1H3/t13-/m0/s1.
What are the key properties of 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide has a molecular weight of 635.56 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 10349119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).