[2-(2,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-3-yl] N-methylsulfamate

C15H19Cl2NO5S — CID 72705096

IUPAC[2-(2,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-3-yl] N-methylsulfamate
SMILESCNS(=O)(=O)OC1OC2(CCCCC2)OC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2NO5S/c1-18-24(19,20)23-14-13(11-6-5-10(16)9-12(11)17)21-15(22-14)7-3-2-4-8-15/h5-6,9,13-14,18H,2-4,7-8H2,1H3
InChIKeyHKKBEQNHGMHVGX-UHFFFAOYSA-N
MW396.29 g/mol
LogP3.55
Rot. Bonds4

About [2-(2,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-3-yl] N-methylsulfamate

[2-(2,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-3-yl] N-methylsulfamate (PubChem CID 72705096) has the molecular formula C15H19Cl2NO5S and a molecular weight of 396.29 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-3-yl] N-methylsulfamate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-3-yl] N-methylsulfamate
PubChem CID72705096
Molecular FormulaC15H19Cl2NO5S
Molecular Weight396.29 g/mol
Exact Mass395.04
IUPAC Name[2-(2,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-3-yl] N-methylsulfamate
SMILESCNS(=O)(=O)OC1OC2(CCCCC2)OC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2NO5S/c1-18-24(19,20)23-14-13(11-6-5-10(16)9-12(11)17)21-15(22-14)7-3-2-4-8-15/h5-6,9,13-14,18H,2-4,7-8H2,1H3
InChIKeyHKKBEQNHGMHVGX-UHFFFAOYSA-N
XLogP3.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-3-yl] N-methylsulfamate?
The IUPAC name of [2-(2,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-3-yl] N-methylsulfamate (CID 72705096) is [2-(2,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-3-yl] N-methylsulfamate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-3-yl] N-methylsulfamate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-3-yl] N-methylsulfamate is CNS(=O)(=O)OC1OC2(CCCCC2)OC1c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-3-yl] N-methylsulfamate?
The InChIKey is HKKBEQNHGMHVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO5S/c1-18-24(19,20)23-14-13(11-6-5-10(16)9-12(11)17)21-15(22-14)7-3-2-4-8-15/h5-6,9,13-14,18H,2-4,7-8H2,1H3.
What are the key properties of [2-(2,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-3-yl] N-methylsulfamate?
[2-(2,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-3-yl] N-methylsulfamate has a molecular weight of 396.29 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-3-yl] N-methylsulfamate is sourced from PubChem (CID 72705096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).