methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

C19H19FN4O8S — CID 55667724

IUPACmethyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C19H19FN4O8S/c1-32-19(27)13-9-16(24(28)29)18(26)22(11-13)12-17(25)21-5-7-23(8-6-21)33(30,31)15-4-2-3-14(20)10-15/h2-4,9-11H,5-8,12H2,1H3
InChIKeyRHVUGTMPZOZSME-UHFFFAOYSA-N
MW482.45 g/mol
LogP0.22
Rot. Bonds6

About methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 55667724) has the molecular formula C19H19FN4O8S and a molecular weight of 482.45 g/mol. Its IUPAC name is methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
PubChem CID55667724
Molecular FormulaC19H19FN4O8S
Molecular Weight482.45 g/mol
Exact Mass482.09
IUPAC Namemethyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C19H19FN4O8S/c1-32-19(27)13-9-16(24(28)29)18(26)22(11-13)12-17(25)21-5-7-23(8-6-21)33(30,31)15-4-2-3-14(20)10-15/h2-4,9-11H,5-8,12H2,1H3
InChIKeyRHVUGTMPZOZSME-UHFFFAOYSA-N
XLogP0.22
TPSA149.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate with MolForge

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Related Compounds

methyl 1-[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665219
methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665096
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 27828010
methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667375
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 27828095
2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8679846
1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine
CID 35302084
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 4805729
3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9429037
methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665085
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 9369904
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 55667724) is methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1.
What is the InChIKey of methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The InChIKey is RHVUGTMPZOZSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O8S/c1-32-19(27)13-9-16(24(28)29)18(26)22(11-13)12-17(25)21-5-7-23(8-6-21)33(30,31)15-4-2-3-14(20)10-15/h2-4,9-11H,5-8,12H2,1H3.
What are the key properties of methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 482.45 g/mol, XLogP of 0.22, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55667724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).