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

C28H22ClFN2O4S — CID 69282231

IUPAC2-chloro-6-fluoro-N-[1-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Oc3ccccc3)cc1)CCC2)c1c(F)cccc1Cl
InChIInChI=1S/C28H22ClFN2O4S/c29-24-9-4-10-25(30)27(24)28(33)31-20-12-11-19-6-5-17-32(26(19)18-20)37(34,35)23-15-13-22(14-16-23)36-21-7-2-1-3-8-21/h1-4,7-16,18H,5-6,17H2,(H,31,33)
InChIKeyZZWJBWOVAFJVMO-UHFFFAOYSA-N
MW537.01 g/mol
LogP6.67
Rot. Bonds6

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

2-chloro-6-fluoro-N-[1-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide (PubChem CID 69282231) has the molecular formula C28H22ClFN2O4S and a molecular weight of 537.01 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[1-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[1-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
PubChem CID69282231
Molecular FormulaC28H22ClFN2O4S
Molecular Weight537.01 g/mol
Exact Mass536.10
IUPAC Name2-chloro-6-fluoro-N-[1-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Oc3ccccc3)cc1)CCC2)c1c(F)cccc1Cl
InChIInChI=1S/C28H22ClFN2O4S/c29-24-9-4-10-25(30)27(24)28(33)31-20-12-11-19-6-5-17-32(26(19)18-20)37(34,35)23-15-13-22(14-16-23)36-21-7-2-1-3-8-21/h1-4,7-16,18H,5-6,17H2,(H,31,33)
InChIKeyZZWJBWOVAFJVMO-UHFFFAOYSA-N
XLogP6.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.01
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide
CID 18565104
2,6-dichloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 69282851
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chlorobenzamide
CID 18565097
2-chloro-6-fluoro-N-[1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-6-yl]benzamide
CID 138454916
2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 69281993
1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea
CID 30372801
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-phenoxyacetamide
CID 18565135
2,6-dimethoxy-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 43990338
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide
CID 16825796
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-1H-pyrrole-2-carboxamide
CID 90088376
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-phenoxyacetamide
CID 18565098
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide
CID 16825795

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[1-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[1-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide (CID 69282231) is 2-chloro-6-fluoro-N-[1-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[1-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[1-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide is O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Oc3ccccc3)cc1)CCC2)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-[1-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide?
The InChIKey is ZZWJBWOVAFJVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN2O4S/c29-24-9-4-10-25(30)27(24)28(33)31-20-12-11-19-6-5-17-32(26(19)18-20)37(34,35)23-15-13-22(14-16-23)36-21-7-2-1-3-8-21/h1-4,7-16,18H,5-6,17H2,(H,31,33).
What are the key properties of 2-chloro-6-fluoro-N-[1-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide?
2-chloro-6-fluoro-N-[1-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide has a molecular weight of 537.01 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[1-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide is sourced from PubChem (CID 69282231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).