1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonamide

C11H20N2O6S — CID 168716879

IUPAC1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonamide
SMILESCC1(C)OCC(CO)(N2CC(S(N)(=O)=O)CC2=O)CO1
InChIInChI=1S/C11H20N2O6S/c1-10(2)18-6-11(5-14,7-19-10)13-4-8(3-9(13)15)20(12,16)17/h8,14H,3-7H2,1-2H3,(H2,12,16,17)
InChIKeyNVTUGBPBUHDDCW-UHFFFAOYSA-N
MW308.36 g/mol
LogP-1.61
Rot. Bonds3

About 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonamide

1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonamide (PubChem CID 168716879) has the molecular formula C11H20N2O6S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonamide
PubChem CID168716879
Molecular FormulaC11H20N2O6S
Molecular Weight308.36 g/mol
Exact Mass308.10
IUPAC Name1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonamide
SMILESCC1(C)OCC(CO)(N2CC(S(N)(=O)=O)CC2=O)CO1
InChIInChI=1S/C11H20N2O6S/c1-10(2)18-6-11(5-14,7-19-10)13-4-8(3-9(13)15)20(12,16)17/h8,14H,3-7H2,1-2H3,(H2,12,16,17)
InChIKeyNVTUGBPBUHDDCW-UHFFFAOYSA-N
XLogP-1.61
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-1.61
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-oxopyrrolidine-3-sulfonamide?
The IUPAC name of 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonamide (CID 168716879) is 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonamide.
What is the SMILES notation for 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonamide?
The canonical SMILES for 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonamide is CC1(C)OCC(CO)(N2CC(S(N)(=O)=O)CC2=O)CO1.
What is the InChIKey of 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonamide?
The InChIKey is NVTUGBPBUHDDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O6S/c1-10(2)18-6-11(5-14,7-19-10)13-4-8(3-9(13)15)20(12,16)17/h8,14H,3-7H2,1-2H3,(H2,12,16,17).
What are the key properties of 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonamide?
1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidine-3-sulfonamide has a molecular weight of 308.36 g/mol, XLogP of -1.61, 3 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-oxopyrrolidine-3-sulfonamide is sourced from PubChem (CID 168716879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).