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

C21H17F4NO6S3 — CID 10482705

IUPAC1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESC[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H17F4NO6S3/c1-14(26-35(31,32)21(23,24)25)15-10-12-16(13-11-15)33(27,28)19-8-4-5-9-20(19)34(29,30)18-7-3-2-6-17(18)22/h2-14,26H,1H3/t14-/m0/s1
InChIKeyDKEWQHMCEHMKEU-AWEZNQCLSA-N
MW551.56 g/mol
LogP3.99
Rot. Bonds7

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

1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide (PubChem CID 10482705) has the molecular formula C21H17F4NO6S3 and a molecular weight of 551.56 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide
PubChem CID10482705
Molecular FormulaC21H17F4NO6S3
Molecular Weight551.56 g/mol
Exact Mass551.02
IUPAC Name1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESC[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H17F4NO6S3/c1-14(26-35(31,32)21(23,24)25)15-10-12-16(13-11-15)33(27,28)19-8-4-5-9-20(19)34(29,30)18-7-3-2-6-17(18)22/h2-14,26H,1H3/t14-/m0/s1
InChIKeyDKEWQHMCEHMKEU-AWEZNQCLSA-N
XLogP3.99
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-N-(1-(4-(4-chloro-2-(2-fluorophenylsulfonyl)phenylsulfonyl)phenyl)ethyl)methanesulfonamide
CID 9893254
(S)-N-(1-(4-(4-chloro-2-(2-fluorophenylsulfonyl)phenylsulfonyl)phenyl)ethyl)trifluoromethanesulfonamide
CID 10099858
N-((S)-1-{4-[2-(2-Fluoro-benzenesulfonyl)-4-methyl-benzenesulfonyl]-phenyl}-ethyl)-methanesulfonamide
CID 11756106
N-((S)-1-{4-[2-(2-Fluoro-benzenesulfonyl)-4-trifluoromethyl-benzenesulfonyl]-phenyl}-ethyl)-methanesulfonamide
CID 10415499
N-((S)-1-{4-[2-(2-Fluoro-benzenesulfonyl)-4-trifluoromethyl-benzyl]-phenyl}-ethyl)-methanesulfonamide
CID 44404934
(R)-N-(1-(4-(4-chloro-2-(2-fluorophenylsulfonyl)phenylsulfonyl)phenyl)ethyl)-1,1,1-trifluoromethanesulfonamide
CID 52944568
(S)-N-(1-(4-(4-cyclopropyl-2-(2-fluorophenylsulfonyl)phenylsulfonyl)phenyl)ethyl)trifluoromethanesulfonamide
CID 10031352
(S)-N-(1-(4-(4-chloro-2-(2,6-difluorophenylsulfonyl)phenylsulfonyl)phenyl)ethyl)trifluoromethanesulfonamide
CID 10077379
(S)-N-(1-(4-(4-amino-2-(2-fluorophenylsulfonyl)phenylsulfonyl)phenyl)ethyl)trifluoromethanesulfonamide
CID 10257361
(S)-trifluoro-N-(1-(4-(2-(2-fluorophenylsulfonyl)-4-(trifluoromethyl)phenylsulfonyl)phenyl)ethyl)methanesulfonamide
CID 10461516
(S)-trifluoro-N-(1-(4-(2-(2-fluorophenylsulfonyl)-4-methylphenylsulfonyl)phenyl)ethyl)methanesulfonamide
CID 10008091
N-((S)-1-{4-[2-(2-Fluoro-benzenesulfonyl)-benzenesulfonyl]-phenyl}-ethyl)-methanesulfonamide
CID 10051574

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide (CID 10482705) is 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide is C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The InChIKey is DKEWQHMCEHMKEU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17F4NO6S3/c1-14(26-35(31,32)21(23,24)25)15-10-12-16(13-11-15)33(27,28)19-8-4-5-9-20(19)34(29,30)18-7-3-2-6-17(18)22/h2-14,26H,1H3/t14-/m0/s1.
What are the key properties of 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide has a molecular weight of 551.56 g/mol, XLogP of 3.99, 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-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 10482705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).