2-(8-acetamidocinnolin-2-ium-2-yl)ethanesulfonic acid

C12H14N3O4S+ — CID 152740502

IUPAC2-(8-acetamidocinnolin-2-ium-2-yl)ethanesulfonic acid
SMILESCC(=O)Nc1cccc2cc[n+](CCS(=O)(=O)O)nc12
InChIInChI=1S/C12H13N3O4S/c1-9(16)13-11-4-2-3-10-5-6-15(14-12(10)11)7-8-20(17,18)19/h2-6H,7-8H2,1H3,(H,17,18,19)/p+1
InChIKeyZZNAKUNHIRFKQZ-UHFFFAOYSA-O
MW296.33 g/mol
LogP0.37
Rot. Bonds4

About 2-(8-acetamidocinnolin-2-ium-2-yl)ethanesulfonic acid

2-(8-acetamidocinnolin-2-ium-2-yl)ethanesulfonic acid (PubChem CID 152740502) has the molecular formula C12H14N3O4S+ and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-(8-acetamidocinnolin-2-ium-2-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(8-acetamidocinnolin-2-ium-2-yl)ethanesulfonic acid
PubChem CID152740502
Molecular FormulaC12H14N3O4S+
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Name2-(8-acetamidocinnolin-2-ium-2-yl)ethanesulfonic acid
SMILESCC(=O)Nc1cccc2cc[n+](CCS(=O)(=O)O)nc12
InChIInChI=1S/C12H13N3O4S/c1-9(16)13-11-4-2-3-10-5-6-15(14-12(10)11)7-8-20(17,18)19/h2-6H,7-8H2,1H3,(H,17,18,19)/p+1
InChIKeyZZNAKUNHIRFKQZ-UHFFFAOYSA-O
XLogP0.37
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[8-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate
CID 153194108
methyl 8-acetamidoquinoline-2-carboxylate
CID 139830366
N-(2-cyanoquinolin-8-yl)acetamide
CID 139830356
N-(2,1,3-benzoxadiazol-4-yl)acetamide
CID 585399
N-(2-chloro-1,3-benzoxazol-4-yl)acetamide
CID 82394758
N-[2-[(8-chloroquinolin-2-yl)amino]phenyl]acetamide
CID 177312706
N-(2,3,4-trifluoroquinolin-8-yl)acetamide
CID 20977696
4-(acetamidomethyl)-N-quinolin-8-ylbenzamide
CID 18196066
N-(3-acetamido-2-formylphenyl)acetamide
CID 54088843
1-propyl-3-quinolin-8-ylurea
CID 13078451
N-[2-[(2-acetamidophenyl)methylsulfonylmethyl]phenyl]acetamide
CID 154198848
N-(2-benzofuran-4-yl)acetamide
CID 174465432

Frequently Asked Questions

What is the IUPAC name of 2-(8-acetamidocinnolin-2-ium-2-yl)ethanesulfonic acid?
The IUPAC name of 2-(8-acetamidocinnolin-2-ium-2-yl)ethanesulfonic acid (CID 152740502) is 2-(8-acetamidocinnolin-2-ium-2-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(8-acetamidocinnolin-2-ium-2-yl)ethanesulfonic acid?
The canonical SMILES for 2-(8-acetamidocinnolin-2-ium-2-yl)ethanesulfonic acid is CC(=O)Nc1cccc2cc[n+](CCS(=O)(=O)O)nc12.
What is the InChIKey of 2-(8-acetamidocinnolin-2-ium-2-yl)ethanesulfonic acid?
The InChIKey is ZZNAKUNHIRFKQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N3O4S/c1-9(16)13-11-4-2-3-10-5-6-15(14-12(10)11)7-8-20(17,18)19/h2-6H,7-8H2,1H3,(H,17,18,19)/p+1.
What are the key properties of 2-(8-acetamidocinnolin-2-ium-2-yl)ethanesulfonic acid?
2-(8-acetamidocinnolin-2-ium-2-yl)ethanesulfonic acid has a molecular weight of 296.33 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-acetamidocinnolin-2-ium-2-yl)ethanesulfonic acid is sourced from PubChem (CID 152740502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).