methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

C19H22N4O8S — CID 55667500

IUPACmethyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)c1
InChIInChI=1S/C19H22N4O8S/c1-12(2)21(3)32(29,30)15-7-5-14(6-8-15)20-17(24)11-22-10-13(19(26)31-4)9-16(18(22)25)23(27)28/h5-10,12H,11H2,1-4H3,(H,20,24)
InChIKeyLCKXTSRDQZBYSR-UHFFFAOYSA-N
MW466.47 g/mol
LogP1.21
Rot. Bonds8

About methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 55667500) has the molecular formula C19H22N4O8S and a molecular weight of 466.47 g/mol. Its IUPAC name is methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
PubChem CID55667500
Molecular FormulaC19H22N4O8S
Molecular Weight466.47 g/mol
Exact Mass466.12
IUPAC Namemethyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)c1
InChIInChI=1S/C19H22N4O8S/c1-12(2)21(3)32(29,30)15-7-5-14(6-8-15)20-17(24)11-22-10-13(19(26)31-4)9-16(18(22)25)23(27)28/h5-10,12H,11H2,1-4H3,(H,20,24)
InChIKeyLCKXTSRDQZBYSR-UHFFFAOYSA-N
XLogP1.21
TPSA157.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 51.21
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 55667500) is methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)c1.
What is the InChIKey of methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The InChIKey is LCKXTSRDQZBYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O8S/c1-12(2)21(3)32(29,30)15-7-5-14(6-8-15)20-17(24)11-22-10-13(19(26)31-4)9-16(18(22)25)23(27)28/h5-10,12H,11H2,1-4H3,(H,20,24).
What are the key properties of methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 466.47 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55667500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).