2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide

C12H12F2N3O3S+ — CID 154679284

IUPAC2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c[n+](CC(F)F)nc2ccccc12
InChIInChI=1S/C12H11F2N3O3S/c1-21(19,20)16-12(18)9-6-17(7-11(13)14)15-10-5-3-2-4-8(9)10/h2-6,11H,7H2,1H3/p+1
InChIKeyJTBIJLKVOKYRJJ-UHFFFAOYSA-O
MW316.31 g/mol
LogP0.48
Rot. Bonds4

About 2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide

2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide (PubChem CID 154679284) has the molecular formula C12H12F2N3O3S+ and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide
PubChem CID154679284
Molecular FormulaC12H12F2N3O3S+
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC Name2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c[n+](CC(F)F)nc2ccccc12
InChIInChI=1S/C12H11F2N3O3S/c1-21(19,20)16-12(18)9-6-17(7-11(13)14)15-10-5-3-2-4-8(9)10/h2-6,11H,7H2,1H3/p+1
InChIKeyJTBIJLKVOKYRJJ-UHFFFAOYSA-O
XLogP0.48
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate
CID 165094813
2-cyclopropyl-N-methylsulfonylquinoline-4-carboxamide
CID 146154924
2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid
CID 154679294
methyl 3-(2-methylcinnolin-2-ium-4-yl)propanoate
CID 154679240
2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate
CID 165107853
2-methyl-N-(2-methyl-1,2,4-triazol-3-yl)cinnolin-2-ium-4-carboxamide
CID 154679292
2-amino-N-(2-methylsulfonylethyl)quinoline-4-carboxamide
CID 62152474
N-[(2-fluoro-4-methylphenyl)methylsulfonyl]quinoline-4-carboxamide
CID 167781421
2-amino-3-fluoro-N-methylsulfonylbenzamide
CID 103287711
N-methylsulfonylpyridine-2-carboxamide
CID 14952705
2-amino-N-(1-methylsulfonylpropan-2-yl)quinoline-4-carboxamide
CID 64643078
trihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium
CID 175160682

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide?
The IUPAC name of 2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide (CID 154679284) is 2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide.
What is the SMILES notation for 2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide?
The canonical SMILES for 2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide is CS(=O)(=O)NC(=O)c1c[n+](CC(F)F)nc2ccccc12.
What is the InChIKey of 2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide?
The InChIKey is JTBIJLKVOKYRJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11F2N3O3S/c1-21(19,20)16-12(18)9-6-17(7-11(13)14)15-10-5-3-2-4-8(9)10/h2-6,11H,7H2,1H3/p+1.
What are the key properties of 2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide?
2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide has a molecular weight of 316.31 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide is sourced from PubChem (CID 154679284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).