5-[(4-fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one

C24H18FNO5S — CID 2141277

IUPAC5-[(4-fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one
SMILESCc1ccc(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1
InChIInChI=1S/C24H18FNO5S/c1-15-2-8-18(9-3-15)32(28,29)23-13-26(12-16-4-6-17(25)7-5-16)20-11-22-21(30-14-31-22)10-19(20)24(23)27/h2-11,13H,12,14H2,1H3
InChIKeyMSEQKMPIPAPCAU-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.06
Rot. Bonds4

About 5-[(4-fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one

5-[(4-fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one (PubChem CID 2141277) has the molecular formula C24H18FNO5S and a molecular weight of 451.48 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one
PubChem CID2141277
Molecular FormulaC24H18FNO5S
Molecular Weight451.48 g/mol
Exact Mass451.09
IUPAC Name5-[(4-fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one
SMILESCc1ccc(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1
InChIInChI=1S/C24H18FNO5S/c1-15-2-8-18(9-3-15)32(28,29)23-13-26(12-16-4-6-17(25)7-5-16)20-11-22-21(30-14-31-22)10-19(20)24(23)27/h2-11,13H,12,14H2,1H3
InChIKeyMSEQKMPIPAPCAU-UHFFFAOYSA-N
XLogP4.06
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one (CID 2141277) is 5-[(4-fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one is Cc1ccc(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one?
The InChIKey is MSEQKMPIPAPCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO5S/c1-15-2-8-18(9-3-15)32(28,29)23-13-26(12-16-4-6-17(25)7-5-16)20-11-22-21(30-14-31-22)10-19(20)24(23)27/h2-11,13H,12,14H2,1H3.
What are the key properties of 5-[(4-fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one?
5-[(4-fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one has a molecular weight of 451.48 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one is sourced from PubChem (CID 2141277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).