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

C21H17F4NO7S3 — CID 10483071

IUPAC1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-hydroxyphenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESC[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(O)cc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H17F4NO7S3/c1-13(26-36(32,33)21(23,24)25)14-6-9-16(10-7-14)34(28,29)19-11-8-15(27)12-20(19)35(30,31)18-5-3-2-4-17(18)22/h2-13,26-27H,1H3/t13-/m0/s1
InChIKeyCERWNYNSYAOQPJ-ZDUSSCGKSA-N
MW567.56 g/mol
LogP3.70
Rot. Bonds7

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

1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-hydroxyphenyl]sulfonylphenyl]ethyl]methanesulfonamide (PubChem CID 10483071) has the molecular formula C21H17F4NO7S3 and a molecular weight of 567.56 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-hydroxyphenyl]sulfonylphenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-hydroxyphenyl]sulfonylphenyl]ethyl]methanesulfonamide
PubChem CID10483071
Molecular FormulaC21H17F4NO7S3
Molecular Weight567.56 g/mol
Exact Mass567.01
IUPAC Name1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-hydroxyphenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESC[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(O)cc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H17F4NO7S3/c1-13(26-36(32,33)21(23,24)25)14-6-9-16(10-7-14)34(28,29)19-11-8-15(27)12-20(19)35(30,31)18-5-3-2-4-17(18)22/h2-13,26-27H,1H3/t13-/m0/s1
InChIKeyCERWNYNSYAOQPJ-ZDUSSCGKSA-N
XLogP3.70
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
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-hydroxyphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-hydroxyphenyl]sulfonylphenyl]ethyl]methanesulfonamide (CID 10483071) is 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-hydroxyphenyl]sulfonylphenyl]ethyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-hydroxyphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-hydroxyphenyl]sulfonylphenyl]ethyl]methanesulfonamide is C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(O)cc2S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-hydroxyphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The InChIKey is CERWNYNSYAOQPJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17F4NO7S3/c1-13(26-36(32,33)21(23,24)25)14-6-9-16(10-7-14)34(28,29)19-11-8-15(27)12-20(19)35(30,31)18-5-3-2-4-17(18)22/h2-13,26-27H,1H3/t13-/m0/s1.
What are the key properties of 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-hydroxyphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-hydroxyphenyl]sulfonylphenyl]ethyl]methanesulfonamide has a molecular weight of 567.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 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-hydroxyphenyl]sulfonylphenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 10483071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).