1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-6-methoxyquinolin-4-one

C23H17ClFNO4S — CID 2137249

IUPAC1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-6-methoxyquinolin-4-one
SMILESCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2Cc1ccccc1Cl
InChIInChI=1S/C23H17ClFNO4S/c1-30-17-8-11-21-19(12-17)23(27)22(31(28,29)18-9-6-16(25)7-10-18)14-26(21)13-15-4-2-3-5-20(15)24/h2-12,14H,13H2,1H3
InChIKeyLCEJWHOZHRTHQZ-UHFFFAOYSA-N
MW457.91 g/mol
LogP4.68
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-6-methoxyquinolin-4-one

1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-6-methoxyquinolin-4-one (PubChem CID 2137249) has the molecular formula C23H17ClFNO4S and a molecular weight of 457.91 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-6-methoxyquinolin-4-one.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-6-methoxyquinolin-4-one
PubChem CID2137249
Molecular FormulaC23H17ClFNO4S
Molecular Weight457.91 g/mol
Exact Mass457.06
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-6-methoxyquinolin-4-one
SMILESCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2Cc1ccccc1Cl
InChIInChI=1S/C23H17ClFNO4S/c1-30-17-8-11-21-19(12-17)23(27)22(31(28,29)18-9-6-16(25)7-10-18)14-26(21)13-15-4-2-3-5-20(15)24/h2-12,14H,13H2,1H3
InChIKeyLCEJWHOZHRTHQZ-UHFFFAOYSA-N
XLogP4.68
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-6-methoxyquinolin-4-one?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-6-methoxyquinolin-4-one (CID 2137249) is 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-6-methoxyquinolin-4-one.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-6-methoxyquinolin-4-one?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-6-methoxyquinolin-4-one is COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-6-methoxyquinolin-4-one?
The InChIKey is LCEJWHOZHRTHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFNO4S/c1-30-17-8-11-21-19(12-17)23(27)22(31(28,29)18-9-6-16(25)7-10-18)14-26(21)13-15-4-2-3-5-20(15)24/h2-12,14H,13H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-6-methoxyquinolin-4-one?
1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-6-methoxyquinolin-4-one has a molecular weight of 457.91 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-6-methoxyquinolin-4-one is sourced from PubChem (CID 2137249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).