3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate

C16H13FNO4S- — CID 9160527

IUPAC3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate
SMILESO=C([O-])c1ccc(F)c(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C16H14FNO4S/c17-13-8-7-12(16(19)20)10-15(13)23(21,22)18-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10H,3,5,9H2,(H,19,20)/p-1
InChIKeyKXFGDQNDNYRXTQ-UHFFFAOYSA-M
MW334.35 g/mol
LogP1.33
Rot. Bonds3

About 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate

3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate (PubChem CID 9160527) has the molecular formula C16H13FNO4S- and a molecular weight of 334.35 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate
PubChem CID9160527
Molecular FormulaC16H13FNO4S-
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate
SMILESO=C([O-])c1ccc(F)c(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C16H14FNO4S/c17-13-8-7-12(16(19)20)10-15(13)23(21,22)18-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10H,3,5,9H2,(H,19,20)/p-1
InChIKeyKXFGDQNDNYRXTQ-UHFFFAOYSA-M
XLogP1.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 8831578
3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 7062520
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2342108
1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinoline
CID 15836554
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-fluoroaniline
CID 82845024
2,3-dihydroindol-1-yl-(4-fluoro-3-piperidin-1-ylsulfonylphenyl)methanone
CID 26681076
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 26241457
phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 4527658
1-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 3483007
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol
CID 81233664
3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid
CID 9235357

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate (CID 9160527) is 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate is O=C([O-])c1ccc(F)c(S(=O)(=O)N2CCCc3ccccc32)c1.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate?
The InChIKey is KXFGDQNDNYRXTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14FNO4S/c17-13-8-7-12(16(19)20)10-15(13)23(21,22)18-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10H,3,5,9H2,(H,19,20)/p-1.
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate?
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate has a molecular weight of 334.35 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate is sourced from PubChem (CID 9160527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).