2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C19H19F2NO3S — CID 95047276

IUPAC2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESC[C@@H](c1c(F)cccc1F)S(=O)(=O)CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H19F2NO3S/c1-13(19-15(20)8-4-9-16(19)21)26(24,25)12-18(23)22-11-5-7-14-6-2-3-10-17(14)22/h2-4,6,8-10,13H,5,7,11-12H2,1H3/t13-/m0/s1
InChIKeySZDVAVOUORKEAJ-ZDUSSCGKSA-N
MW379.43 g/mol
LogP3.42
Rot. Bonds4

About 2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 95047276) has the molecular formula C19H19F2NO3S and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID95047276
Molecular FormulaC19H19F2NO3S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESC[C@@H](c1c(F)cccc1F)S(=O)(=O)CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H19F2NO3S/c1-13(19-15(20)8-4-9-16(19)21)26(24,25)12-18(23)22-11-5-7-14-6-2-3-10-17(14)22/h2-4,6,8-10,13H,5,7,11-12H2,1H3/t13-/m0/s1
InChIKeySZDVAVOUORKEAJ-ZDUSSCGKSA-N
XLogP3.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 95047276) is 2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is C[C@@H](c1c(F)cccc1F)S(=O)(=O)CC(=O)N1CCCc2ccccc21.
What is the InChIKey of 2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is SZDVAVOUORKEAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19F2NO3S/c1-13(19-15(20)8-4-9-16(19)21)26(24,25)12-18(23)22-11-5-7-14-6-2-3-10-17(14)22/h2-4,6,8-10,13H,5,7,11-12H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 379.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 95047276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).