2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide

C11H12BrN3O3S — CID 156780707

IUPAC2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide
SMILESCS(=O)(=O)NC(=O)C[n+]1ccc2ccccc2n1.[Br-]
InChIInChI=1S/C11H11N3O3S.BrH/c1-18(16,17)13-11(15)8-14-7-6-9-4-2-3-5-10(9)12-14;/h2-7H,8H2,1H3;1H
InChIKeyDNMMZUYWKQJJEG-UHFFFAOYSA-N
MW346.21 g/mol
LogP-3.40
Rot. Bonds3

About 2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide

2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide (PubChem CID 156780707) has the molecular formula C11H12BrN3O3S and a molecular weight of 346.21 g/mol. Its IUPAC name is 2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide.

Molecular Properties

Compound Name2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide
PubChem CID156780707
Molecular FormulaC11H12BrN3O3S
Molecular Weight346.21 g/mol
Exact Mass344.98
IUPAC Name2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide
SMILESCS(=O)(=O)NC(=O)C[n+]1ccc2ccccc2n1.[Br-]
InChIInChI=1S/C11H11N3O3S.BrH/c1-18(16,17)13-11(15)8-14-7-6-9-4-2-3-5-10(9)12-14;/h2-7H,8H2,1H3;1H
InChIKeyDNMMZUYWKQJJEG-UHFFFAOYSA-N
XLogP-3.40
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 5-3.40
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
cinnolin-2-ium-2-ylmethyl hydrogen sulfate
CID 149401801
4-cinnolin-2-ium-2-ylbutane-2-sulfonate
CID 151644958
[(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium
CID 162778783
2-(2,2-difluoroethyl)-N-methylsulfonylcinnolin-2-ium-4-carboxamide
CID 154679284
2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium
CID 175163505
N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide
CID 66579769
3-(2-ethylbenzimidazol-1-yl)-N-methylsulfonylpropanamide
CID 154814647
methanesulfonic acid;quinoline-2-carboxylic acid;hydrate
CID 172686492
benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide
CID 175154509
2-(8-acetamidocinnolin-2-ium-2-yl)ethanesulfonic acid
CID 152740502
2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide
CID 8828745

Frequently Asked Questions

What is the IUPAC name of 2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide?
The IUPAC name of 2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide (CID 156780707) is 2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide.
What is the SMILES notation for 2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide?
The canonical SMILES for 2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide is CS(=O)(=O)NC(=O)C[n+]1ccc2ccccc2n1.[Br-].
What is the InChIKey of 2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide?
The InChIKey is DNMMZUYWKQJJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S.BrH/c1-18(16,17)13-11(15)8-14-7-6-9-4-2-3-5-10(9)12-14;/h2-7H,8H2,1H3;1H.
What are the key properties of 2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide?
2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide has a molecular weight of 346.21 g/mol, XLogP of -3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide is sourced from PubChem (CID 156780707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).