1,1,1-trifluoro-N-[(1R)-1-[4-[2-(2-fluorophenyl)sulfonylpyrrol-1-yl]sulfonylphenyl]ethyl]methanesulfonamide

C19H16F4N2O6S3 — CID 52942141

IUPAC1,1,1-trifluoro-N-[(1R)-1-[4-[2-(2-fluorophenyl)sulfonylpyrrol-1-yl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESC[C@@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)n2cccc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C19H16F4N2O6S3/c1-13(24-34(30,31)19(21,22)23)14-8-10-15(11-9-14)33(28,29)25-12-4-7-18(25)32(26,27)17-6-3-2-5-16(17)20/h2-13,24H,1H3/t13-/m1/s1
InChIKeyLHBJAKYMCKDZJS-CYBMUJFWSA-N
MW540.54 g/mol
LogP3.20
Rot. Bonds7

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

1,1,1-trifluoro-N-[(1R)-1-[4-[2-(2-fluorophenyl)sulfonylpyrrol-1-yl]sulfonylphenyl]ethyl]methanesulfonamide (PubChem CID 52942141) has the molecular formula C19H16F4N2O6S3 and a molecular weight of 540.54 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(1R)-1-[4-[2-(2-fluorophenyl)sulfonylpyrrol-1-yl]sulfonylphenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(1R)-1-[4-[2-(2-fluorophenyl)sulfonylpyrrol-1-yl]sulfonylphenyl]ethyl]methanesulfonamide
PubChem CID52942141
Molecular FormulaC19H16F4N2O6S3
Molecular Weight540.54 g/mol
Exact Mass540.01
IUPAC Name1,1,1-trifluoro-N-[(1R)-1-[4-[2-(2-fluorophenyl)sulfonylpyrrol-1-yl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESC[C@@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)n2cccc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C19H16F4N2O6S3/c1-13(24-34(30,31)19(21,22)23)14-8-10-15(11-9-14)33(28,29)25-12-4-7-18(25)32(26,27)17-6-3-2-5-16(17)20/h2-13,24H,1H3/t13-/m1/s1
InChIKeyLHBJAKYMCKDZJS-CYBMUJFWSA-N
XLogP3.20
TPSA119.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-N-(1-(4-(4-chloro-2-(pyridin-2-ylsulfonyl)phenylsulfonyl)phenyl)ethyl)trifluoromethanesulfonamide
CID 10076710
N-methyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine
CID 66924757
1-[5-(3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66924777
[1-(4-Methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine
CID 66925173
1-{5-(4-Fluorophenyl)-1-[(4-methylphenyl)sulfonyl]-1H-pyrrol-3-yl}-N-methylmethanamine
CID 66925186
N,N-dimethyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine
CID 66925262
1,1,1-trifluoro-N-(6-(2-(pyridin-2-ylsulfonyl)-5-(trifluoromethyl)phenylsulfonyl)-6-azaspiro[2.5]octan-1-yl)methanesulfonamide
CID 46226276
(R)-1,1,1-trifluoro-N-(1-(4-(1-(2-fluorophenylsulfonyl)-1H-indol-2-ylsulfonyl)phenyl)ethyl)methanesulfonamide
CID 52944569
1,1,1-trifluoro-N-((1-(2-(2-fluorophenylsulfonyl)pyridin-3-ylsulfonyl)piperidin-4-yl)methyl)methanesulfonamide
CID 52948135
N-[[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl]ethanamine
CID 70685947
1-[5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 137652343
N-methyl-1-[1-(4-methylphenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methanamine
CID 137660833

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(1R)-1-[4-[2-(2-fluorophenyl)sulfonylpyrrol-1-yl]sulfonylphenyl]ethyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(1R)-1-[4-[2-(2-fluorophenyl)sulfonylpyrrol-1-yl]sulfonylphenyl]ethyl]methanesulfonamide (CID 52942141) is 1,1,1-trifluoro-N-[(1R)-1-[4-[2-(2-fluorophenyl)sulfonylpyrrol-1-yl]sulfonylphenyl]ethyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(1R)-1-[4-[2-(2-fluorophenyl)sulfonylpyrrol-1-yl]sulfonylphenyl]ethyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(1R)-1-[4-[2-(2-fluorophenyl)sulfonylpyrrol-1-yl]sulfonylphenyl]ethyl]methanesulfonamide is C[C@@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)n2cccc2S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-[(1R)-1-[4-[2-(2-fluorophenyl)sulfonylpyrrol-1-yl]sulfonylphenyl]ethyl]methanesulfonamide?
The InChIKey is LHBJAKYMCKDZJS-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H16F4N2O6S3/c1-13(24-34(30,31)19(21,22)23)14-8-10-15(11-9-14)33(28,29)25-12-4-7-18(25)32(26,27)17-6-3-2-5-16(17)20/h2-13,24H,1H3/t13-/m1/s1.
What are the key properties of 1,1,1-trifluoro-N-[(1R)-1-[4-[2-(2-fluorophenyl)sulfonylpyrrol-1-yl]sulfonylphenyl]ethyl]methanesulfonamide?
1,1,1-trifluoro-N-[(1R)-1-[4-[2-(2-fluorophenyl)sulfonylpyrrol-1-yl]sulfonylphenyl]ethyl]methanesulfonamide has a molecular weight of 540.54 g/mol, XLogP of 3.20, 7 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-[(1R)-1-[4-[2-(2-fluorophenyl)sulfonylpyrrol-1-yl]sulfonylphenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 52942141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).