N-[(1S)-1-[4-[4-cyclopropyl-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide

C24H21F4NO6S3 — CID 10031352

IUPACN-[(1S)-1-[4-[4-cyclopropyl-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESC[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(C3CC3)cc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H21F4NO6S3/c1-15(29-38(34,35)24(26,27)28)16-8-11-19(12-9-16)36(30,31)22-13-10-18(17-6-7-17)14-23(22)37(32,33)21-5-3-2-4-20(21)25/h2-5,8-15,17,29H,6-7H2,1H3/t15-/m0/s1
InChIKeyMIYHSWOLOIVKNM-HNNXBMFYSA-N
MW591.63 g/mol
LogP4.87
Rot. Bonds8

About N-[(1S)-1-[4-[4-cyclopropyl-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide

N-[(1S)-1-[4-[4-cyclopropyl-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 10031352) has the molecular formula C24H21F4NO6S3 and a molecular weight of 591.63 g/mol. Its IUPAC name is N-[(1S)-1-[4-[4-cyclopropyl-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[4-cyclopropyl-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID10031352
Molecular FormulaC24H21F4NO6S3
Molecular Weight591.63 g/mol
Exact Mass591.05
IUPAC NameN-[(1S)-1-[4-[4-cyclopropyl-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESC[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(C3CC3)cc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H21F4NO6S3/c1-15(29-38(34,35)24(26,27)28)16-8-11-19(12-9-16)36(30,31)22-13-10-18(17-6-7-17)14-23(22)37(32,33)21-5-3-2-4-20(21)25/h2-5,8-15,17,29H,6-7H2,1H3/t15-/m0/s1
InChIKeyMIYHSWOLOIVKNM-HNNXBMFYSA-N
XLogP4.87
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.63
LogP ≤ 54.87
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-[4-cyclopropyl-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(1S)-1-[4-[4-cyclopropyl-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide (CID 10031352) is N-[(1S)-1-[4-[4-cyclopropyl-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-[4-cyclopropyl-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-[4-cyclopropyl-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide is C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(C3CC3)cc2S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of N-[(1S)-1-[4-[4-cyclopropyl-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is MIYHSWOLOIVKNM-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21F4NO6S3/c1-15(29-38(34,35)24(26,27)28)16-8-11-19(12-9-16)36(30,31)22-13-10-18(17-6-7-17)14-23(22)37(32,33)21-5-3-2-4-20(21)25/h2-5,8-15,17,29H,6-7H2,1H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[4-cyclopropyl-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[(1S)-1-[4-[4-cyclopropyl-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 591.63 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[4-cyclopropyl-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 10031352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).