6-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

C23H20F3NO3S — CID 129278646

IUPAC6-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C23H20F3NO3S/c24-23(25,26)19-9-4-10-21(15-19)31(28,29)27-13-5-8-18-14-20(11-12-22(18)27)30-16-17-6-2-1-3-7-17/h1-4,6-7,9-12,14-15H,5,8,13,16H2
InChIKeyHGHDHSCVODADBB-UHFFFAOYSA-N
MW447.48 g/mol
LogP5.43
Rot. Bonds5

About 6-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

6-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (PubChem CID 129278646) has the molecular formula C23H20F3NO3S and a molecular weight of 447.48 g/mol. Its IUPAC name is 6-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name6-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
PubChem CID129278646
Molecular FormulaC23H20F3NO3S
Molecular Weight447.48 g/mol
Exact Mass447.11
IUPAC Name6-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C23H20F3NO3S/c24-23(25,26)19-9-4-10-21(15-19)31(28,29)27-13-5-8-18-14-20(11-12-22(18)27)30-16-17-6-2-1-3-7-17/h1-4,6-7,9-12,14-15H,5,8,13,16H2
InChIKeyHGHDHSCVODADBB-UHFFFAOYSA-N
XLogP5.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 123957617
1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 119975166
1-(benzenesulfonyl)-3-methyl-6-phenylmethoxy-2,3-dihydroindole
CID 10054281
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline
CID 18125897
7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 145207583
6-phenylmethoxy-1-[3-[4-(trifluoromethoxy)phenoxy]propyl]-3,4-dihydro-2H-quinoline
CID 70873537
3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
CID 71853034
5-phenylmethoxy-N-[3-(trifluoromethyl)phenyl]sulfonylindole-1-carboxamide
CID 134121314
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 2129442
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-3-(trifluoromethyl)benzamide
CID 27545964
1-(benzenesulfonyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-2,3-dihydroindole
CID 141206222
(3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine
CID 126662519

Frequently Asked Questions

What is the IUPAC name of 6-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 6-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (CID 129278646) is 6-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 6-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 6-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 6-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The InChIKey is HGHDHSCVODADBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3S/c24-23(25,26)19-9-4-10-21(15-19)31(28,29)27-13-5-8-18-14-20(11-12-22(18)27)30-16-17-6-2-1-3-7-17/h1-4,6-7,9-12,14-15H,5,8,13,16H2.
What are the key properties of 6-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
6-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline has a molecular weight of 447.48 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 129278646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).