tert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid

C11H22N2O6S — CID 66972068

IUPACtert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid
SMILESCN(CC1COCCO1)S(=O)(=O)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H22N2O6S/c1-11(2,3)13(10(14)15)20(16,17)12(4)7-9-8-18-5-6-19-9/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyJKUYKSYTGGRYEP-UHFFFAOYSA-N
MW310.37 g/mol
LogP0.36
Rot. Bonds4

About tert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid

tert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid (PubChem CID 66972068) has the molecular formula C11H22N2O6S and a molecular weight of 310.37 g/mol. Its IUPAC name is tert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid
PubChem CID66972068
Molecular FormulaC11H22N2O6S
Molecular Weight310.37 g/mol
Exact Mass310.12
IUPAC Nametert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid
SMILESCN(CC1COCCO1)S(=O)(=O)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H22N2O6S/c1-11(2,3)13(10(14)15)20(16,17)12(4)7-9-8-18-5-6-19-9/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyJKUYKSYTGGRYEP-UHFFFAOYSA-N
XLogP0.36
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid?
The IUPAC name of tert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid (CID 66972068) is tert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid?
The canonical SMILES for tert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid is CN(CC1COCCO1)S(=O)(=O)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid?
The InChIKey is JKUYKSYTGGRYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O6S/c1-11(2,3)13(10(14)15)20(16,17)12(4)7-9-8-18-5-6-19-9/h9H,5-8H2,1-4H3,(H,14,15).
What are the key properties of tert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid?
tert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid has a molecular weight of 310.37 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid is sourced from PubChem (CID 66972068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).