2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate

C14H17N3O3S — CID 165107853

IUPAC2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate
SMILESCCCC[n+]1cc(C([O-])=NS(C)(=O)=O)c2ccccc2n1
InChIInChI=1S/C14H17N3O3S/c1-3-4-9-17-10-12(14(18)16-21(2,19)20)11-7-5-6-8-13(11)15-17/h5-8,10H,3-4,9H2,1-2H3
InChIKeyZLGQOGINHKKJSC-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.39
Rot. Bonds5

About 2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate

2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate (PubChem CID 165107853) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate.

Molecular Properties

Compound Name2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate
PubChem CID165107853
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate
SMILESCCCC[n+]1cc(C([O-])=NS(C)(=O)=O)c2ccccc2n1
InChIInChI=1S/C14H17N3O3S/c1-3-4-9-17-10-12(14(18)16-21(2,19)20)11-7-5-6-8-13(11)15-17/h5-8,10H,3-4,9H2,1-2H3
InChIKeyZLGQOGINHKKJSC-UHFFFAOYSA-N
XLogP0.39
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(methanesulfonamido)-2-oxoethyl]-N-methylsulfonylcinnolin-2-ium-4-carboximidate
CID 165094813
2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid
CID 154679294
2-bromo-N-(3-butyloxadiazol-3-ium-5-yl)benzenecarboximidate
CID 3921228
trihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium
CID 175160682
1-(2-methylquinolin-4-yl)heptan-1-one
CID 54325185
3-pentylsulfonyl-2H-indazole
CID 68869083
1-quinolin-4-yldecan-1-one
CID 105086389
1-(2-phenylquinolin-4-yl)heptan-1-one
CID 159379638
1-butyl-2-propylpyridin-1-ium;methanesulfonate
CID 171571386
1-pentylnaphthalene;sulfuric acid
CID 172842201
2-(heptan-2-ylamino)quinoline-4-carboxylic acid
CID 63539339
1-butyl-4-ethylpyridin-1-ium;methanesulfonate
CID 171570480

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate?
The IUPAC name of 2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate (CID 165107853) is 2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate.
What is the SMILES notation for 2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate?
The canonical SMILES for 2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate is CCCC[n+]1cc(C([O-])=NS(C)(=O)=O)c2ccccc2n1.
What is the InChIKey of 2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate?
The InChIKey is ZLGQOGINHKKJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-3-4-9-17-10-12(14(18)16-21(2,19)20)11-7-5-6-8-13(11)15-17/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate?
2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate has a molecular weight of 307.38 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate is sourced from PubChem (CID 165107853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).