2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-methylsulfonylbenzonitrile

C17H13ClF2N2O2S — CID 156859315

IUPAC2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(N2CCCc3cc(F)cc(F)c32)c(Cl)c1C#N
InChIInChI=1S/C17H13ClF2N2O2S/c1-25(23,24)15-5-4-14(16(18)12(15)9-21)22-6-2-3-10-7-11(19)8-13(20)17(10)22/h4-5,7-8H,2-3,6H2,1H3
InChIKeyGMIDJUDGIQOFLD-UHFFFAOYSA-N
MW382.82 g/mol
LogP3.98
Rot. Bonds2

About 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-methylsulfonylbenzonitrile

2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-methylsulfonylbenzonitrile (PubChem CID 156859315) has the molecular formula C17H13ClF2N2O2S and a molecular weight of 382.82 g/mol. Its IUPAC name is 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-methylsulfonylbenzonitrile
PubChem CID156859315
Molecular FormulaC17H13ClF2N2O2S
Molecular Weight382.82 g/mol
Exact Mass382.04
IUPAC Name2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(N2CCCc3cc(F)cc(F)c32)c(Cl)c1C#N
InChIInChI=1S/C17H13ClF2N2O2S/c1-25(23,24)15-5-4-14(16(18)12(15)9-21)22-6-2-3-10-7-11(19)8-13(20)17(10)22/h4-5,7-8H,2-3,6H2,1H3
InChIKeyGMIDJUDGIQOFLD-UHFFFAOYSA-N
XLogP3.98
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-methylsulfonylbenzonitrile?
The IUPAC name of 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-methylsulfonylbenzonitrile (CID 156859315) is 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-methylsulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-methylsulfonylbenzonitrile?
The canonical SMILES for 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-methylsulfonylbenzonitrile is CS(=O)(=O)c1ccc(N2CCCc3cc(F)cc(F)c32)c(Cl)c1C#N.
What is the InChIKey of 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-methylsulfonylbenzonitrile?
The InChIKey is GMIDJUDGIQOFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N2O2S/c1-25(23,24)15-5-4-14(16(18)12(15)9-21)22-6-2-3-10-7-11(19)8-13(20)17(10)22/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-methylsulfonylbenzonitrile?
2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-methylsulfonylbenzonitrile has a molecular weight of 382.82 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-methylsulfonylbenzonitrile is sourced from PubChem (CID 156859315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).