2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid

C22H18FNO6S2 — CID 175307011

IUPAC2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C22H18FNO6S2/c23-16-8-11-17(12-9-16)32(29,30)24-13-3-4-15-7-10-18(14-20(15)24)31(27,28)21-6-2-1-5-19(21)22(25)26/h1-2,5-12,14H,3-4,13H2,(H,25,26)
InChIKeyFDMQZEMKBVNOJL-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.50
Rot. Bonds5

About 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid

2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid (PubChem CID 175307011) has the molecular formula C22H18FNO6S2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid
PubChem CID175307011
Molecular FormulaC22H18FNO6S2
Molecular Weight475.52 g/mol
Exact Mass475.06
IUPAC Name2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C22H18FNO6S2/c23-16-8-11-17(12-9-16)32(29,30)24-13-3-4-15-7-10-18(14-20(15)24)31(27,28)21-6-2-1-5-19(21)22(25)26/h1-2,5-12,14H,3-4,13H2,(H,25,26)
InChIKeyFDMQZEMKBVNOJL-UHFFFAOYSA-N
XLogP3.50
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid
CID 175307031
2-fluoro-5-[(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
CID 56797641
methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate
CID 141486298
methyl 3-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoate
CID 175307114
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzamide
CID 16835287
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-phenylpropanamide
CID 18565145
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-phenoxyacetamide
CID 18565135
1-(2,6-difluorophenyl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
CID 159962805
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2,5-difluorobenzenesulfonamide
CID 43990471
1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-[2-(trifluoromethyl)phenyl]propan-2-one
CID 162038224
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide
CID 43990523
2,6-dichloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 69282851

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid?
The IUPAC name of 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid (CID 175307011) is 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid?
The canonical SMILES for 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid is O=C(O)c1ccccc1S(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2.
What is the InChIKey of 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid?
The InChIKey is FDMQZEMKBVNOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO6S2/c23-16-8-11-17(12-9-16)32(29,30)24-13-3-4-15-7-10-18(14-20(15)24)31(27,28)21-6-2-1-5-19(21)22(25)26/h1-2,5-12,14H,3-4,13H2,(H,25,26).
What are the key properties of 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid?
2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid has a molecular weight of 475.52 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 175307011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).