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

C22H19F4NO6S3 — CID 10415499

IUPACN-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESC[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C22H19F4NO6S3/c1-14(27-34(2,28)29)15-7-10-17(11-8-15)35(30,31)20-12-9-16(22(24,25)26)13-21(20)36(32,33)19-6-4-3-5-18(19)23/h3-14,27H,1-2H3/t14-/m0/s1
InChIKeySNIFFRPSZZIDLI-AWEZNQCLSA-N
MW565.59 g/mol
LogP4.12
Rot. Bonds7

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

N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide (PubChem CID 10415499) has the molecular formula C22H19F4NO6S3 and a molecular weight of 565.59 g/mol. Its IUPAC name is N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide
PubChem CID10415499
Molecular FormulaC22H19F4NO6S3
Molecular Weight565.59 g/mol
Exact Mass565.03
IUPAC NameN-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESC[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C22H19F4NO6S3/c1-14(27-34(2,28)29)15-7-10-17(11-8-15)35(30,31)20-12-9-16(22(24,25)26)13-21(20)36(32,33)19-6-4-3-5-18(19)23/h3-14,27H,1-2H3/t14-/m0/s1
InChIKeySNIFFRPSZZIDLI-AWEZNQCLSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide (CID 10415499) is N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide is C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The InChIKey is SNIFFRPSZZIDLI-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19F4NO6S3/c1-14(27-34(2,28)29)15-7-10-17(11-8-15)35(30,31)20-12-9-16(22(24,25)26)13-21(20)36(32,33)19-6-4-3-5-18(19)23/h3-14,27H,1-2H3/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide has a molecular weight of 565.59 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 10415499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).