N-[[1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide

C₁₂H₂₂N₂O₅S₂ — CID 146210456

About N-[[1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide

N-[[1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide (PubChem CID 146210456) has the molecular formula C₁₂H₂₂N₂O₅S₂ and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[[1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide.

Molecular Properties

• Compound Name: N-[[1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
• PubChem CID: 146210456
• Molecular Formula: C₁₂H₂₂N₂O₅S₂
• Molecular Weight: 338.45 g/mol
• Exact Mass: 338.10
• IUPAC Name: N-[[1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
• SMILES: C=CS(=O)(=O)NCC1CCN(S(=O)(=O)C2CCOCC2)C1
• InChI: InChI=1S/C12H22N2O5S2/c1-2-20(15,16)13-9-11-3-6-14(10-11)21(17,18)12-4-7-19-8-5-12/h2,11-13H,1,3-10H2
• InChIKey: KMZOTVBSSMXJSB-UHFFFAOYSA-N
• XLogP: -0.12
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.45
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?

The IUPAC name of N-[[1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide (CID 146210456) is N-[[1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide.

What is the SMILES notation for N-[[1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?

The canonical SMILES for N-[[1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide is C=CS(=O)(=O)NCC1CCN(S(=O)(=O)C2CCOCC2)C1.

What is the InChIKey of N-[[1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?

The InChIKey is KMZOTVBSSMXJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S2/c1-2-20(15,16)13-9-11-3-6-14(10-11)21(17,18)12-4-7-19-8-5-12/h2,11-13H,1,3-10H2.

What are the key properties of N-[[1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?

N-[[1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide has a molecular weight of 338.45 g/mol, XLogP of -0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 146210456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146210456 — identifiers, structure, computed properties (public domain)

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