2-(3-pyridin-1-ium-1-ylpropylsulfonyl)acetamide chloride

C10H15ClN2O3S — CID 134822152

IUPAC2-(3-pyridin-1-ium-1-ylpropylsulfonyl)acetamide chloride
SMILESNC(=O)CS(=O)(=O)CCC[n+]1ccccc1.[Cl-]
InChIInChI=1S/C10H14N2O3S.ClH/c11-10(13)9-16(14,15)8-4-7-12-5-2-1-3-6-12;/h1-3,5-6H,4,7-9H2,(H-,11,13);1H
InChIKeyBCQDVGIUKUEMBS-UHFFFAOYSA-N
MW278.76 g/mol
LogP-3.73
Rot. Bonds6

About 2-(3-pyridin-1-ium-1-ylpropylsulfonyl)acetamide chloride

2-(3-pyridin-1-ium-1-ylpropylsulfonyl)acetamide chloride (PubChem CID 134822152) has the molecular formula C10H15ClN2O3S and a molecular weight of 278.76 g/mol. Its IUPAC name is 2-(3-pyridin-1-ium-1-ylpropylsulfonyl)acetamide chloride.

Molecular Properties

Compound Name2-(3-pyridin-1-ium-1-ylpropylsulfonyl)acetamide chloride
PubChem CID134822152
Molecular FormulaC10H15ClN2O3S
Molecular Weight278.76 g/mol
Exact Mass278.05
IUPAC Name2-(3-pyridin-1-ium-1-ylpropylsulfonyl)acetamide chloride
SMILESNC(=O)CS(=O)(=O)CCC[n+]1ccccc1.[Cl-]
InChIInChI=1S/C10H14N2O3S.ClH/c11-10(13)9-16(14,15)8-4-7-12-5-2-1-3-6-12;/h1-3,5-6H,4,7-9H2,(H-,11,13);1H
InChIKeyBCQDVGIUKUEMBS-UHFFFAOYSA-N
XLogP-3.73
TPSA81.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 5-3.73
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 2-(3-pyridin-1-ium-1-ylpropylsulfonyl)acetamide chloride?
The IUPAC name of 2-(3-pyridin-1-ium-1-ylpropylsulfonyl)acetamide chloride (CID 134822152) is 2-(3-pyridin-1-ium-1-ylpropylsulfonyl)acetamide chloride.
What is the SMILES notation for 2-(3-pyridin-1-ium-1-ylpropylsulfonyl)acetamide chloride?
The canonical SMILES for 2-(3-pyridin-1-ium-1-ylpropylsulfonyl)acetamide chloride is NC(=O)CS(=O)(=O)CCC[n+]1ccccc1.[Cl-].
What is the InChIKey of 2-(3-pyridin-1-ium-1-ylpropylsulfonyl)acetamide chloride?
The InChIKey is BCQDVGIUKUEMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S.ClH/c11-10(13)9-16(14,15)8-4-7-12-5-2-1-3-6-12;/h1-3,5-6H,4,7-9H2,(H-,11,13);1H.
What are the key properties of 2-(3-pyridin-1-ium-1-ylpropylsulfonyl)acetamide chloride?
2-(3-pyridin-1-ium-1-ylpropylsulfonyl)acetamide chloride has a molecular weight of 278.76 g/mol, XLogP of -3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyridin-1-ium-1-ylpropylsulfonyl)acetamide chloride is sourced from PubChem (CID 134822152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).