3-(azetidin-1-ium-3-yl)-N-methylsulfonylpropanamide

C7H15N2O3S+ — CID 142605855

IUPAC3-(azetidin-1-ium-3-yl)-N-methylsulfonylpropanamide
SMILESCS(=O)(=O)NC(=O)CCC1C[NH2+]C1
InChIInChI=1S/C7H14N2O3S/c1-13(11,12)9-7(10)3-2-6-4-8-5-6/h6,8H,2-5H2,1H3,(H,9,10)/p+1
InChIKeyPVSJAQNPGGKXRL-UHFFFAOYSA-O
MW207.27 g/mol
LogP-1.96
Rot. Bonds4

About 3-(azetidin-1-ium-3-yl)-N-methylsulfonylpropanamide

3-(azetidin-1-ium-3-yl)-N-methylsulfonylpropanamide (PubChem CID 142605855) has the molecular formula C7H15N2O3S+ and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-(azetidin-1-ium-3-yl)-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-(azetidin-1-ium-3-yl)-N-methylsulfonylpropanamide
PubChem CID142605855
Molecular FormulaC7H15N2O3S+
Molecular Weight207.27 g/mol
Exact Mass207.08
IUPAC Name3-(azetidin-1-ium-3-yl)-N-methylsulfonylpropanamide
SMILESCS(=O)(=O)NC(=O)CCC1C[NH2+]C1
InChIInChI=1S/C7H14N2O3S/c1-13(11,12)9-7(10)3-2-6-4-8-5-6/h6,8H,2-5H2,1H3,(H,9,10)/p+1
InChIKeyPVSJAQNPGGKXRL-UHFFFAOYSA-O
XLogP-1.96
TPSA79.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 5-1.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-ium-3-yl)-N-methylsulfonylpropanamide?
The IUPAC name of 3-(azetidin-1-ium-3-yl)-N-methylsulfonylpropanamide (CID 142605855) is 3-(azetidin-1-ium-3-yl)-N-methylsulfonylpropanamide.
What is the SMILES notation for 3-(azetidin-1-ium-3-yl)-N-methylsulfonylpropanamide?
The canonical SMILES for 3-(azetidin-1-ium-3-yl)-N-methylsulfonylpropanamide is CS(=O)(=O)NC(=O)CCC1C[NH2+]C1.
What is the InChIKey of 3-(azetidin-1-ium-3-yl)-N-methylsulfonylpropanamide?
The InChIKey is PVSJAQNPGGKXRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14N2O3S/c1-13(11,12)9-7(10)3-2-6-4-8-5-6/h6,8H,2-5H2,1H3,(H,9,10)/p+1.
What are the key properties of 3-(azetidin-1-ium-3-yl)-N-methylsulfonylpropanamide?
3-(azetidin-1-ium-3-yl)-N-methylsulfonylpropanamide has a molecular weight of 207.27 g/mol, XLogP of -1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-ium-3-yl)-N-methylsulfonylpropanamide is sourced from PubChem (CID 142605855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).