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

C16H13ClNO4S- — CID 8831578

IUPAC4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESO=C([O-])c1ccc(Cl)c(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C16H14ClNO4S/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
InChIKeyBQQUZFGVLLPSLH-UHFFFAOYSA-M
MW350.80 g/mol
LogP1.85
Rot. Bonds3

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

4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 8831578) has the molecular formula C16H13ClNO4S- and a molecular weight of 350.80 g/mol. Its IUPAC name is 4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
PubChem CID8831578
Molecular FormulaC16H13ClNO4S-
Molecular Weight350.80 g/mol
Exact Mass350.03
IUPAC Name4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESO=C([O-])c1ccc(Cl)c(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C16H14ClNO4S/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
InChIKeyBQQUZFGVLLPSLH-UHFFFAOYSA-M
XLogP1.85
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate
CID 9160527
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2342108
[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 2083506
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 2129442
[(2R)-3-oxobutan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 9274404
N-(2-benzamidoethyl)-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 38202745
[(2S)-1-amino-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605283
propyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 24530655
naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 4599470
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 93274371
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(2-methyl-2-piperidin-1-ylpropyl)benzamide
CID 55335884
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2632242

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The IUPAC name of 4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 8831578) is 4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.
What is the SMILES notation for 4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The canonical SMILES for 4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is O=C([O-])c1ccc(Cl)c(S(=O)(=O)N2CCCc3ccccc32)c1.
What is the InChIKey of 4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The InChIKey is BQQUZFGVLLPSLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14ClNO4S/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 4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 350.80 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 8831578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).