(3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)sulfonyl-6-fluoroquinolin-3-yl]methanone

C26H22FNO4S — CID 6624762

IUPAC(3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)sulfonyl-6-fluoroquinolin-3-yl]methanone
SMILESCCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(C)c(C)c3)cnc3ccc(F)cc23)cc1
InChIInChI=1S/C26H22FNO4S/c1-4-32-20-8-10-21(11-9-20)33(30,31)26-22-14-19(27)7-12-24(22)28-15-23(26)25(29)18-6-5-16(2)17(3)13-18/h5-15H,4H2,1-3H3
InChIKeyHBZKEAMETMLZME-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.45
Rot. Bonds6

About (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)sulfonyl-6-fluoroquinolin-3-yl]methanone

(3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)sulfonyl-6-fluoroquinolin-3-yl]methanone (PubChem CID 6624762) has the molecular formula C26H22FNO4S and a molecular weight of 463.53 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)sulfonyl-6-fluoroquinolin-3-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)sulfonyl-6-fluoroquinolin-3-yl]methanone
PubChem CID6624762
Molecular FormulaC26H22FNO4S
Molecular Weight463.53 g/mol
Exact Mass463.13
IUPAC Name(3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)sulfonyl-6-fluoroquinolin-3-yl]methanone
SMILESCCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(C)c(C)c3)cnc3ccc(F)cc23)cc1
InChIInChI=1S/C26H22FNO4S/c1-4-32-20-8-10-21(11-9-20)33(30,31)26-22-14-19(27)7-12-24(22)28-15-23(26)25(29)18-6-5-16(2)17(3)13-18/h5-15H,4H2,1-3H3
InChIKeyHBZKEAMETMLZME-UHFFFAOYSA-N
XLogP5.45
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)sulfonyl-6-fluoroquinolin-3-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)sulfonyl-6-fluoroquinolin-3-yl]methanone (CID 6624762) is (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)sulfonyl-6-fluoroquinolin-3-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)sulfonyl-6-fluoroquinolin-3-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)sulfonyl-6-fluoroquinolin-3-yl]methanone is CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(C)c(C)c3)cnc3ccc(F)cc23)cc1.
What is the InChIKey of (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)sulfonyl-6-fluoroquinolin-3-yl]methanone?
The InChIKey is HBZKEAMETMLZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO4S/c1-4-32-20-8-10-21(11-9-20)33(30,31)26-22-14-19(27)7-12-24(22)28-15-23(26)25(29)18-6-5-16(2)17(3)13-18/h5-15H,4H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)sulfonyl-6-fluoroquinolin-3-yl]methanone?
(3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)sulfonyl-6-fluoroquinolin-3-yl]methanone has a molecular weight of 463.53 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)sulfonyl-6-fluoroquinolin-3-yl]methanone is sourced from PubChem (CID 6624762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).