[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide

C12H22N2O6S — CID 168680634

IUPAC[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCC1(C)OCC(CO)(N2CC(CS(N)(=O)=O)CC2=O)CO1
InChIInChI=1S/C12H22N2O6S/c1-11(2)19-7-12(6-15,8-20-11)14-4-9(3-10(14)16)5-21(13,17)18/h9,15H,3-8H2,1-2H3,(H2,13,17,18)
InChIKeyHGPDGOQZZGINHC-UHFFFAOYSA-N
MW322.38 g/mol
LogP-1.36
Rot. Bonds4

About [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168680634) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168680634
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCC1(C)OCC(CO)(N2CC(CS(N)(=O)=O)CC2=O)CO1
InChIInChI=1S/C12H22N2O6S/c1-11(2)19-7-12(6-15,8-20-11)14-4-9(3-10(14)16)5-21(13,17)18/h9,15H,3-8H2,1-2H3,(H2,13,17,18)
InChIKeyHGPDGOQZZGINHC-UHFFFAOYSA-N
XLogP-1.36
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168680634) is [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide is CC1(C)OCC(CO)(N2CC(CS(N)(=O)=O)CC2=O)CO1.
What is the InChIKey of [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is HGPDGOQZZGINHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-11(2)19-7-12(6-15,8-20-11)14-4-9(3-10(14)16)5-21(13,17)18/h9,15H,3-8H2,1-2H3,(H2,13,17,18).
What are the key properties of [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 322.38 g/mol, XLogP of -1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168680634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).