methyl 3-[3-(4-chlorophenyl)sulfonyl-6-fluoroquinolin-4-yl]sulfanylpropanoate

C19H15ClFNO4S2 — CID 22425092

IUPACmethyl 3-[3-(4-chlorophenyl)sulfonyl-6-fluoroquinolin-4-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1c(S(=O)(=O)c2ccc(Cl)cc2)cnc2ccc(F)cc12
InChIInChI=1S/C19H15ClFNO4S2/c1-26-18(23)8-9-27-19-15-10-13(21)4-7-16(15)22-11-17(19)28(24,25)14-5-2-12(20)3-6-14/h2-7,10-11H,8-9H2,1H3
InChIKeyDMIUYBVKSNVSGX-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.52
Rot. Bonds6

About methyl 3-[3-(4-chlorophenyl)sulfonyl-6-fluoroquinolin-4-yl]sulfanylpropanoate

methyl 3-[3-(4-chlorophenyl)sulfonyl-6-fluoroquinolin-4-yl]sulfanylpropanoate (PubChem CID 22425092) has the molecular formula C19H15ClFNO4S2 and a molecular weight of 439.92 g/mol. Its IUPAC name is methyl 3-[3-(4-chlorophenyl)sulfonyl-6-fluoroquinolin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-chlorophenyl)sulfonyl-6-fluoroquinolin-4-yl]sulfanylpropanoate
PubChem CID22425092
Molecular FormulaC19H15ClFNO4S2
Molecular Weight439.92 g/mol
Exact Mass439.01
IUPAC Namemethyl 3-[3-(4-chlorophenyl)sulfonyl-6-fluoroquinolin-4-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1c(S(=O)(=O)c2ccc(Cl)cc2)cnc2ccc(F)cc12
InChIInChI=1S/C19H15ClFNO4S2/c1-26-18(23)8-9-27-19-15-10-13(21)4-7-16(15)22-11-17(19)28(24,25)14-5-2-12(20)3-6-14/h2-7,10-11H,8-9H2,1H3
InChIKeyDMIUYBVKSNVSGX-UHFFFAOYSA-N
XLogP4.52
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-chlorophenyl)sulfonyl-6-fluoroquinolin-4-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[3-(4-chlorophenyl)sulfonyl-6-fluoroquinolin-4-yl]sulfanylpropanoate (CID 22425092) is methyl 3-[3-(4-chlorophenyl)sulfonyl-6-fluoroquinolin-4-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[3-(4-chlorophenyl)sulfonyl-6-fluoroquinolin-4-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[3-(4-chlorophenyl)sulfonyl-6-fluoroquinolin-4-yl]sulfanylpropanoate is COC(=O)CCSc1c(S(=O)(=O)c2ccc(Cl)cc2)cnc2ccc(F)cc12.
What is the InChIKey of methyl 3-[3-(4-chlorophenyl)sulfonyl-6-fluoroquinolin-4-yl]sulfanylpropanoate?
The InChIKey is DMIUYBVKSNVSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO4S2/c1-26-18(23)8-9-27-19-15-10-13(21)4-7-16(15)22-11-17(19)28(24,25)14-5-2-12(20)3-6-14/h2-7,10-11H,8-9H2,1H3.
What are the key properties of methyl 3-[3-(4-chlorophenyl)sulfonyl-6-fluoroquinolin-4-yl]sulfanylpropanoate?
methyl 3-[3-(4-chlorophenyl)sulfonyl-6-fluoroquinolin-4-yl]sulfanylpropanoate has a molecular weight of 439.92 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-chlorophenyl)sulfonyl-6-fluoroquinolin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 22425092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).