4-(4-methylpyridin-1-ium-1-yl)pyridine-3-sulfonamide chloride

C11H12ClN3O2S — CID 54772059

IUPAC4-(4-methylpyridin-1-ium-1-yl)pyridine-3-sulfonamide chloride
SMILESCc1cc[n+](-c2ccncc2S(N)(=O)=O)cc1.[Cl-]
InChIInChI=1S/C11H12N3O2S.ClH/c1-9-3-6-14(7-4-9)10-2-5-13-8-11(10)17(12,15)16;/h2-8H,1H3,(H2,12,15,16);1H/q+1;/p-1
InChIKeyLLNVCJYNVGOBTC-UHFFFAOYSA-M
MW285.76 g/mol
LogP-2.68
Rot. Bonds2

About 4-(4-methylpyridin-1-ium-1-yl)pyridine-3-sulfonamide chloride

4-(4-methylpyridin-1-ium-1-yl)pyridine-3-sulfonamide chloride (PubChem CID 54772059) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 4-(4-methylpyridin-1-ium-1-yl)pyridine-3-sulfonamide chloride.

Molecular Properties

Compound Name4-(4-methylpyridin-1-ium-1-yl)pyridine-3-sulfonamide chloride
PubChem CID54772059
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name4-(4-methylpyridin-1-ium-1-yl)pyridine-3-sulfonamide chloride
SMILESCc1cc[n+](-c2ccncc2S(N)(=O)=O)cc1.[Cl-]
InChIInChI=1S/C11H12N3O2S.ClH/c1-9-3-6-14(7-4-9)10-2-5-13-8-11(10)17(12,15)16;/h2-8H,1H3,(H2,12,15,16);1H/q+1;/p-1
InChIKeyLLNVCJYNVGOBTC-UHFFFAOYSA-M
XLogP-2.68
TPSA76.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 5-2.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpyridin-1-ium-1-yl)pyridine-3-sulfonamide chloride?
The IUPAC name of 4-(4-methylpyridin-1-ium-1-yl)pyridine-3-sulfonamide chloride (CID 54772059) is 4-(4-methylpyridin-1-ium-1-yl)pyridine-3-sulfonamide chloride.
What is the SMILES notation for 4-(4-methylpyridin-1-ium-1-yl)pyridine-3-sulfonamide chloride?
The canonical SMILES for 4-(4-methylpyridin-1-ium-1-yl)pyridine-3-sulfonamide chloride is Cc1cc[n+](-c2ccncc2S(N)(=O)=O)cc1.[Cl-].
What is the InChIKey of 4-(4-methylpyridin-1-ium-1-yl)pyridine-3-sulfonamide chloride?
The InChIKey is LLNVCJYNVGOBTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12N3O2S.ClH/c1-9-3-6-14(7-4-9)10-2-5-13-8-11(10)17(12,15)16;/h2-8H,1H3,(H2,12,15,16);1H/q+1;/p-1.
What are the key properties of 4-(4-methylpyridin-1-ium-1-yl)pyridine-3-sulfonamide chloride?
4-(4-methylpyridin-1-ium-1-yl)pyridine-3-sulfonamide chloride has a molecular weight of 285.76 g/mol, XLogP of -2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpyridin-1-ium-1-yl)pyridine-3-sulfonamide chloride is sourced from PubChem (CID 54772059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).