[6-chloro-4-(4-ethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone

C26H22ClNO4S — CID 2150597

IUPAC[6-chloro-4-(4-ethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2cnc3ccc(Cl)cc3c2S(=O)(=O)c2ccc(CC)cc2)cc1
InChIInChI=1S/C26H22ClNO4S/c1-3-17-5-12-21(13-6-17)33(30,31)26-22-15-19(27)9-14-24(22)28-16-23(26)25(29)18-7-10-20(11-8-18)32-4-2/h5-16H,3-4H2,1-2H3
InChIKeyBULINAMWMQOOAD-UHFFFAOYSA-N
MW479.99 g/mol
LogP5.91
Rot. Bonds7

About [6-chloro-4-(4-ethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone

[6-chloro-4-(4-ethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone (PubChem CID 2150597) has the molecular formula C26H22ClNO4S and a molecular weight of 479.99 g/mol. Its IUPAC name is [6-chloro-4-(4-ethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[6-chloro-4-(4-ethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone
PubChem CID2150597
Molecular FormulaC26H22ClNO4S
Molecular Weight479.99 g/mol
Exact Mass479.10
IUPAC Name[6-chloro-4-(4-ethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2cnc3ccc(Cl)cc3c2S(=O)(=O)c2ccc(CC)cc2)cc1
InChIInChI=1S/C26H22ClNO4S/c1-3-17-5-12-21(13-6-17)33(30,31)26-22-15-19(27)9-14-24(22)28-16-23(26)25(29)18-7-10-20(11-8-18)32-4-2/h5-16H,3-4H2,1-2H3
InChIKeyBULINAMWMQOOAD-UHFFFAOYSA-N
XLogP5.91
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[6-chloro-4-(4-fluorophenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone
CID 2138360
[6-chloro-4-(4-methoxyphenyl)sulfonylquinolin-3-yl]-phenylmethanone
CID 2137534
[6-methoxy-4-(4-methoxyphenyl)sulfonylquinolin-3-yl]-(4-methoxyphenyl)methanone
CID 2137538
[4-(4-chlorophenyl)sulfonyl-6-methylquinolin-3-yl]-(4-methylphenyl)methanone
CID 20882685
[4-(3,4-dimethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone
CID 2151438
(4-methoxyphenyl)-[6-methyl-4-(4-methylphenyl)sulfonylquinolin-3-yl]methanone
CID 2138245
[4-(benzenesulfonyl)-6-methoxyquinolin-3-yl]-(3,4-dimethylphenyl)methanone
CID 18559754
(6-chloroquinolin-4-yl) 4-ethoxybenzenesulfonate
CID 71671351
6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine
CID 18560312
[6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 71686414
(4-chloro-6-methoxyquinolin-3-yl)-(4-methoxyphenyl)methanone
CID 53491110
ethyl 6-chloro-3-fluoroquinoline-4-carboxylate
CID 164533136

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(4-ethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone?
The IUPAC name of [6-chloro-4-(4-ethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone (CID 2150597) is [6-chloro-4-(4-ethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone.
What is the SMILES notation for [6-chloro-4-(4-ethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone?
The canonical SMILES for [6-chloro-4-(4-ethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)c2cnc3ccc(Cl)cc3c2S(=O)(=O)c2ccc(CC)cc2)cc1.
What is the InChIKey of [6-chloro-4-(4-ethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone?
The InChIKey is BULINAMWMQOOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO4S/c1-3-17-5-12-21(13-6-17)33(30,31)26-22-15-19(27)9-14-24(22)28-16-23(26)25(29)18-7-10-20(11-8-18)32-4-2/h5-16H,3-4H2,1-2H3.
What are the key properties of [6-chloro-4-(4-ethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone?
[6-chloro-4-(4-ethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone has a molecular weight of 479.99 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(4-ethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 2150597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).