1-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide

C18H17F3N2O3S2 — CID 78878759

IUPAC1-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccccc3SC(F)(F)F)ccc21
InChIInChI=1S/C18H17F3N2O3S2/c1-28(25,26)23-10-4-5-12-11-13(8-9-15(12)23)17(24)22-14-6-2-3-7-16(14)27-18(19,20)21/h2-3,6-9,11H,4-5,10H2,1H3,(H,22,24)
InChIKeyARUDIKSTDXDSBH-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.26
Rot. Bonds4

About 1-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide

1-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 78878759) has the molecular formula C18H17F3N2O3S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID78878759
Molecular FormulaC18H17F3N2O3S2
Molecular Weight430.47 g/mol
Exact Mass430.06
IUPAC Name1-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccccc3SC(F)(F)F)ccc21
InChIInChI=1S/C18H17F3N2O3S2/c1-28(25,26)23-10-4-5-12-11-13(8-9-15(12)23)17(24)22-14-6-2-3-7-16(14)27-18(19,20)21/h2-3,6-9,11H,4-5,10H2,1H3,(H,22,24)
InChIKeyARUDIKSTDXDSBH-UHFFFAOYSA-N
XLogP4.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-fluoro-2-methylphenyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 7602964
N-(3-chloro-2-methylphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 1085733
N-(6-amino-3-pyridinyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119515394
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-phenylbenzamide
CID 7658010
2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 52728116
N-dibenzofuran-3-yl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 5306913
N-(3-fluorophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 2987467
2-methyl-5-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]benzoic acid
CID 119255068
1-methylsulfonyl-N-(2-propoxyphenyl)-2,3-dihydroindole-5-carboxamide
CID 30236141
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119501128
1-(benzenesulfonyl)-N-(2-phenylsulfanylphenyl)-2,3-dihydroindole-5-carboxamide
CID 100766585
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 27832661

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 78878759) is 1-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide is CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccccc3SC(F)(F)F)ccc21.
What is the InChIKey of 1-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is ARUDIKSTDXDSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S2/c1-28(25,26)23-10-4-5-12-11-13(8-9-15(12)23)17(24)22-14-6-2-3-7-16(14)27-18(19,20)21/h2-3,6-9,11H,4-5,10H2,1H3,(H,22,24).
What are the key properties of 1-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
1-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 430.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 78878759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).