dimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate

C22H19N3O8S — CID 168650036

IUPACdimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)NC(=O)c3ccc[n+]([O-])c3)cc2)C=CC=C1
InChIInChI=1S/C22H19N3O8S/c1-32-21(27)18-7-3-4-13-25(19(18)22(28)33-2)16-8-10-17(11-9-16)34(30,31)23-20(26)15-6-5-12-24(29)14-15/h3-14H,1-2H3,(H,23,26)
InChIKeyNWQYGSOOBOBPMV-UHFFFAOYSA-N
MW485.47 g/mol
LogP0.93
Rot. Bonds6

About dimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168650036) has the molecular formula C22H19N3O8S and a molecular weight of 485.47 g/mol. Its IUPAC name is dimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168650036
Molecular FormulaC22H19N3O8S
Molecular Weight485.47 g/mol
Exact Mass485.09
IUPAC Namedimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)NC(=O)c3ccc[n+]([O-])c3)cc2)C=CC=C1
InChIInChI=1S/C22H19N3O8S/c1-32-21(27)18-7-3-4-13-25(19(18)22(28)33-2)16-8-10-17(11-9-16)34(30,31)23-20(26)15-6-5-12-24(29)14-15/h3-14H,1-2H3,(H,23,26)
InChIKeyNWQYGSOOBOBPMV-UHFFFAOYSA-N
XLogP0.93
TPSA146.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168650697
dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168649004
dimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168648213
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate
CID 168648983
dimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168648999
dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate
CID 168646436
dimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646918
N-[4-(carbamothioylamino)phenyl]sulfonyl-1-oxidopyridin-1-ium-3-carboxamide
CID 169359557
dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
CID 168649548
dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate
CID 168646657

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate (CID 168650036) is dimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)NC(=O)c3ccc[n+]([O-])c3)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is NWQYGSOOBOBPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O8S/c1-32-21(27)18-7-3-4-13-25(19(18)22(28)33-2)16-8-10-17(11-9-16)34(30,31)23-20(26)15-6-5-12-24(29)14-15/h3-14H,1-2H3,(H,23,26).
What are the key properties of dimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 485.47 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).