7-[(3-chloro-2-fluorophenyl)methyl]-1-(methanesulfonamidomethyl)-4-oxoquinolizine-3-carboxylic acid

C19H16ClFN2O5S — CID 11495863

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-1-(methanesulfonamidomethyl)-4-oxoquinolizine-3-carboxylic acid
SMILESCS(=O)(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C19H16ClFN2O5S/c1-29(27,28)22-9-13-8-14(19(25)26)18(24)23-10-11(5-6-16(13)23)7-12-3-2-4-15(20)17(12)21/h2-6,8,10,22H,7,9H2,1H3,(H,25,26)
InChIKeyUIZWIMWVEZIOSK-UHFFFAOYSA-N
MW438.86 g/mol
LogP2.43
Rot. Bonds6

About 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methanesulfonamidomethyl)-4-oxoquinolizine-3-carboxylic acid

7-[(3-chloro-2-fluorophenyl)methyl]-1-(methanesulfonamidomethyl)-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11495863) has the molecular formula C19H16ClFN2O5S and a molecular weight of 438.86 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methanesulfonamidomethyl)-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-1-(methanesulfonamidomethyl)-4-oxoquinolizine-3-carboxylic acid
PubChem CID11495863
Molecular FormulaC19H16ClFN2O5S
Molecular Weight438.86 g/mol
Exact Mass438.05
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-1-(methanesulfonamidomethyl)-4-oxoquinolizine-3-carboxylic acid
SMILESCS(=O)(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C19H16ClFN2O5S/c1-29(27,28)22-9-13-8-14(19(25)26)18(24)23-10-11(5-6-16(13)23)7-12-3-2-4-15(20)17(12)21/h2-6,8,10,22H,7,9H2,1H3,(H,25,26)
InChIKeyUIZWIMWVEZIOSK-UHFFFAOYSA-N
XLogP2.43
TPSA104.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methanesulfonamidomethyl)-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methanesulfonamidomethyl)-4-oxoquinolizine-3-carboxylic acid (CID 11495863) is 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methanesulfonamidomethyl)-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methanesulfonamidomethyl)-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methanesulfonamidomethyl)-4-oxoquinolizine-3-carboxylic acid is CS(=O)(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methanesulfonamidomethyl)-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is UIZWIMWVEZIOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O5S/c1-29(27,28)22-9-13-8-14(19(25)26)18(24)23-10-11(5-6-16(13)23)7-12-3-2-4-15(20)17(12)21/h2-6,8,10,22H,7,9H2,1H3,(H,25,26).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methanesulfonamidomethyl)-4-oxoquinolizine-3-carboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-1-(methanesulfonamidomethyl)-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 438.86 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methanesulfonamidomethyl)-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11495863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).