[3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate

C14H17Cl2NO5S — CID 90027017

IUPAC[3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OCC1OC2(CCCC2)OC1c1c(Cl)cccc1Cl
InChIInChI=1S/C14H17Cl2NO5S/c15-9-4-3-5-10(16)12(9)13-11(8-20-23(17,18)19)21-14(22-13)6-1-2-7-14/h3-5,11,13H,1-2,6-8H2,(H2,17,18,19)
InChIKeyXRSOPXCSISXFET-UHFFFAOYSA-N
MW382.27 g/mol
LogP2.94
Rot. Bonds4

About [3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate

[3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate (PubChem CID 90027017) has the molecular formula C14H17Cl2NO5S and a molecular weight of 382.27 g/mol. Its IUPAC name is [3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
PubChem CID90027017
Molecular FormulaC14H17Cl2NO5S
Molecular Weight382.27 g/mol
Exact Mass381.02
IUPAC Name[3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OCC1OC2(CCCC2)OC1c1c(Cl)cccc1Cl
InChIInChI=1S/C14H17Cl2NO5S/c15-9-4-3-5-10(16)12(9)13-11(8-20-23(17,18)19)21-14(22-13)6-1-2-7-14/h3-5,11,13H,1-2,6-8H2,(H2,17,18,19)
InChIKeyXRSOPXCSISXFET-UHFFFAOYSA-N
XLogP2.94
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate?
The IUPAC name of [3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate (CID 90027017) is [3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate.
What is the SMILES notation for [3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate?
The canonical SMILES for [3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate is NS(=O)(=O)OCC1OC2(CCCC2)OC1c1c(Cl)cccc1Cl.
What is the InChIKey of [3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate?
The InChIKey is XRSOPXCSISXFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO5S/c15-9-4-3-5-10(16)12(9)13-11(8-20-23(17,18)19)21-14(22-13)6-1-2-7-14/h3-5,11,13H,1-2,6-8H2,(H2,17,18,19).
What are the key properties of [3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate?
[3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate has a molecular weight of 382.27 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate is sourced from PubChem (CID 90027017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).