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

C23H18F4N2O6S3 — CID 52944569

IUPAC1,1,1-trifluoro-N-[(1R)-1-[4-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESC[C@@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C23H18F4N2O6S3/c1-15(28-38(34,35)23(25,26)27)16-10-12-18(13-11-16)36(30,31)22-14-17-6-2-4-8-20(17)29(22)37(32,33)21-9-5-3-7-19(21)24/h2-15,28H,1H3/t15-/m1/s1
InChIKeyRXJBQXMIMNIVGU-OAHLLOKOSA-N
MW590.60 g/mol
LogP4.35
Rot. Bonds7

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

1,1,1-trifluoro-N-[(1R)-1-[4-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylphenyl]ethyl]methanesulfonamide (PubChem CID 52944569) has the molecular formula C23H18F4N2O6S3 and a molecular weight of 590.60 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(1R)-1-[4-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylphenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(1R)-1-[4-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylphenyl]ethyl]methanesulfonamide
PubChem CID52944569
Molecular FormulaC23H18F4N2O6S3
Molecular Weight590.60 g/mol
Exact Mass590.03
IUPAC Name1,1,1-trifluoro-N-[(1R)-1-[4-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESC[C@@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C23H18F4N2O6S3/c1-15(28-38(34,35)23(25,26)27)16-10-12-18(13-11-16)36(30,31)22-14-17-6-2-4-8-20(17)29(22)37(32,33)21-9-5-3-7-19(21)24/h2-15,28H,1H3/t15-/m1/s1
InChIKeyRXJBQXMIMNIVGU-OAHLLOKOSA-N
XLogP4.35
TPSA119.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.60
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(1R)-1-[4-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylphenyl]ethyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(1R)-1-[4-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylphenyl]ethyl]methanesulfonamide (CID 52944569) is 1,1,1-trifluoro-N-[(1R)-1-[4-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylphenyl]ethyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(1R)-1-[4-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylphenyl]ethyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(1R)-1-[4-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylphenyl]ethyl]methanesulfonamide is C[C@@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-[(1R)-1-[4-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylphenyl]ethyl]methanesulfonamide?
The InChIKey is RXJBQXMIMNIVGU-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H18F4N2O6S3/c1-15(28-38(34,35)23(25,26)27)16-10-12-18(13-11-16)36(30,31)22-14-17-6-2-4-8-20(17)29(22)37(32,33)21-9-5-3-7-19(21)24/h2-15,28H,1H3/t15-/m1/s1.
What are the key properties of 1,1,1-trifluoro-N-[(1R)-1-[4-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylphenyl]ethyl]methanesulfonamide?
1,1,1-trifluoro-N-[(1R)-1-[4-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylphenyl]ethyl]methanesulfonamide has a molecular weight of 590.60 g/mol, XLogP of 4.35, 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-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylphenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 52944569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).