2-chloro-6-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide

C22H17ClF2N2O3S — CID 18565141

IUPAC2-chloro-6-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1Cl
InChIInChI=1S/C22H17ClF2N2O3S/c23-18-4-1-5-19(25)21(18)22(28)26-16-9-6-14-3-2-12-27(20(14)13-16)31(29,30)17-10-7-15(24)8-11-17/h1,4-11,13H,2-3,12H2,(H,26,28)
InChIKeyYVMQUIHDHWLADX-UHFFFAOYSA-N
MW462.91 g/mol
LogP5.01
Rot. Bonds4

About 2-chloro-6-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide

2-chloro-6-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide (PubChem CID 18565141) has the molecular formula C22H17ClF2N2O3S and a molecular weight of 462.91 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
PubChem CID18565141
Molecular FormulaC22H17ClF2N2O3S
Molecular Weight462.91 g/mol
Exact Mass462.06
IUPAC Name2-chloro-6-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1Cl
InChIInChI=1S/C22H17ClF2N2O3S/c23-18-4-1-5-19(25)21(18)22(28)26-16-9-6-14-3-2-12-27(20(14)13-16)31(29,30)17-10-7-15(24)8-11-17/h1,4-11,13H,2-3,12H2,(H,26,28)
InChIKeyYVMQUIHDHWLADX-UHFFFAOYSA-N
XLogP5.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.91
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide (CID 18565141) is 2-chloro-6-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide is O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide?
The InChIKey is YVMQUIHDHWLADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N2O3S/c23-18-4-1-5-19(25)21(18)22(28)26-16-9-6-14-3-2-12-27(20(14)13-16)31(29,30)17-10-7-15(24)8-11-17/h1,4-11,13H,2-3,12H2,(H,26,28).
What are the key properties of 2-chloro-6-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide?
2-chloro-6-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide has a molecular weight of 462.91 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide is sourced from PubChem (CID 18565141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).