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

C22H19F4NO6S3 — CID 10008091

IUPAC1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)C(F)(F)F)cc2)c(S(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C22H19F4NO6S3/c1-14-7-12-20(21(13-14)35(30,31)19-6-4-3-5-18(19)23)34(28,29)17-10-8-16(9-11-17)15(2)27-36(32,33)22(24,25)26/h3-13,15,27H,1-2H3/t15-/m0/s1
InChIKeyHQIYCFVTNCPHPF-HNNXBMFYSA-N
MW565.59 g/mol
LogP4.30
Rot. Bonds7

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

1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide (PubChem CID 10008091) has the molecular formula C22H19F4NO6S3 and a molecular weight of 565.59 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide
PubChem CID10008091
Molecular FormulaC22H19F4NO6S3
Molecular Weight565.59 g/mol
Exact Mass565.03
IUPAC Name1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)C(F)(F)F)cc2)c(S(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C22H19F4NO6S3/c1-14-7-12-20(21(13-14)35(30,31)19-6-4-3-5-18(19)23)34(28,29)17-10-8-16(9-11-17)15(2)27-36(32,33)22(24,25)26/h3-13,15,27H,1-2H3/t15-/m0/s1
InChIKeyHQIYCFVTNCPHPF-HNNXBMFYSA-N
XLogP4.30
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.59
LogP ≤ 54.30
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-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide (CID 10008091) is 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide is Cc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)C(F)(F)F)cc2)c(S(=O)(=O)c2ccccc2F)c1.
What is the InChIKey of 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The InChIKey is HQIYCFVTNCPHPF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19F4NO6S3/c1-14-7-12-20(21(13-14)35(30,31)19-6-4-3-5-18(19)23)34(28,29)17-10-8-16(9-11-17)15(2)27-36(32,33)22(24,25)26/h3-13,15,27H,1-2H3/t15-/m0/s1.
What are the key properties of 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide has a molecular weight of 565.59 g/mol, XLogP of 4.30, 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)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 10008091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).