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

C20H19N5O8S — CID 55665219

IUPACmethyl 1-[2-[4-(2-cyanophenyl)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)c3ccccc3C#N)CC2)c1
InChIInChI=1S/C20H19N5O8S/c1-33-20(28)15-10-16(25(29)30)19(27)23(12-15)13-18(26)22-6-8-24(9-7-22)34(31,32)17-5-3-2-4-14(17)11-21/h2-5,10,12H,6-9,13H2,1H3
InChIKeyFHHWWPBKEJQNRI-UHFFFAOYSA-N
MW489.47 g/mol
LogP-0.05
Rot. Bonds6

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

methyl 1-[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 55665219) has the molecular formula C20H19N5O8S and a molecular weight of 489.47 g/mol. Its IUPAC name is methyl 1-[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
PubChem CID55665219
Molecular FormulaC20H19N5O8S
Molecular Weight489.47 g/mol
Exact Mass489.10
IUPAC Namemethyl 1-[2-[4-(2-cyanophenyl)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)c3ccccc3C#N)CC2)c1
InChIInChI=1S/C20H19N5O8S/c1-33-20(28)15-10-16(25(29)30)19(27)23(12-15)13-18(26)22-6-8-24(9-7-22)34(31,32)17-5-3-2-4-14(17)11-21/h2-5,10,12H,6-9,13H2,1H3
InChIKeyFHHWWPBKEJQNRI-UHFFFAOYSA-N
XLogP-0.05
TPSA172.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate with MolForge

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Related Compounds

methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667724
methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665096
methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667375
methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665085
5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 55733147
2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 7942101
methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 31376382
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 7942120
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
N-tert-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 110811220
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 55665219) is methyl 1-[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[4-(2-cyanophenyl)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)c3ccccc3C#N)CC2)c1.
What is the InChIKey of methyl 1-[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The InChIKey is FHHWWPBKEJQNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O8S/c1-33-20(28)15-10-16(25(29)30)19(27)23(12-15)13-18(26)22-6-8-24(9-7-22)34(31,32)17-5-3-2-4-14(17)11-21/h2-5,10,12H,6-9,13H2,1H3.
What are the key properties of methyl 1-[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
methyl 1-[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 489.47 g/mol, XLogP of -0.05, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55665219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).