2-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate

C13H14N4O6S2 — CID 165094813

IUPAC2-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate
SMILESCS(=O)(=O)N=C([O-])c1c[n+](CC(=O)NS(C)(=O)=O)nc2ccccc12
InChIInChI=1S/C13H14N4O6S2/c1-24(20,21)15-12(18)8-17-7-10(13(19)16-25(2,22)23)9-5-3-4-6-11(9)14-17/h3-7H,8H2,1-2H3,(H-,15,16,18,19)
InChIKeyXHVDXOAEHVEPFC-UHFFFAOYSA-N
MW386.41 g/mol
LogP-2.34
Rot. Bonds5

About 2-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate

2-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate (PubChem CID 165094813) has the molecular formula C13H14N4O6S2 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate.

Molecular Properties

Compound Name2-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate
PubChem CID165094813
Molecular FormulaC13H14N4O6S2
Molecular Weight386.41 g/mol
Exact Mass386.04
IUPAC Name2-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate
SMILESCS(=O)(=O)N=C([O-])c1c[n+](CC(=O)NS(C)(=O)=O)nc2ccccc12
InChIInChI=1S/C13H14N4O6S2/c1-24(20,21)15-12(18)8-17-7-10(13(19)16-25(2,22)23)9-5-3-4-6-11(9)14-17/h3-7H,8H2,1-2H3,(H-,15,16,18,19)
InChIKeyXHVDXOAEHVEPFC-UHFFFAOYSA-N
XLogP-2.34
TPSA149.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 5-2.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate
CID 165107853
2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide
CID 154679284
2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid
CID 154679294
methyl 3-(2-methylcinnolin-2-ium-4-yl)propanoate
CID 154679240
2-cyclopropyl-N-methylsulfonylquinoline-4-carboxamide
CID 146154924
3-(2-ethylbenzimidazol-1-yl)-N-methylsulfonylpropanamide
CID 154814647
2-[2-(methanesulfonamido)phenyl]benzoate
CID 171730361
3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide
CID 124843564
3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one
CID 105112623
2-(2-aminopropylamino)quinoline-4-carboxamide
CID 63884670
trihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium
CID 175160682
N-benzyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771278

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate?
The IUPAC name of 2-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate (CID 165094813) is 2-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate.
What is the SMILES notation for 2-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate?
The canonical SMILES for 2-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate is CS(=O)(=O)N=C([O-])c1c[n+](CC(=O)NS(C)(=O)=O)nc2ccccc12.
What is the InChIKey of 2-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate?
The InChIKey is XHVDXOAEHVEPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O6S2/c1-24(20,21)15-12(18)8-17-7-10(13(19)16-25(2,22)23)9-5-3-4-6-11(9)14-17/h3-7H,8H2,1-2H3,(H-,15,16,18,19).
What are the key properties of 2-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate?
2-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate has a molecular weight of 386.41 g/mol, XLogP of -2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate is sourced from PubChem (CID 165094813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).