2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate

C17H22Cl2N2O5S — CID 3463214

IUPAC2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate
SMILESO=C(NS(=O)(=O)Oc1cccc(Cl)c1Cl)OCC1CCCN2CCCCC12
InChIInChI=1S/C17H22Cl2N2O5S/c18-13-6-3-8-15(16(13)19)26-27(23,24)20-17(22)25-11-12-5-4-10-21-9-2-1-7-14(12)21/h3,6,8,12,14H,1-2,4-5,7,9-11H2,(H,20,22)
InChIKeyRYOUXWVIBJZOIC-UHFFFAOYSA-N
MW437.35 g/mol
LogP3.61
Rot. Bonds5

About 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate (PubChem CID 3463214) has the molecular formula C17H22Cl2N2O5S and a molecular weight of 437.35 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate.

Molecular Properties

Compound Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate
PubChem CID3463214
Molecular FormulaC17H22Cl2N2O5S
Molecular Weight437.35 g/mol
Exact Mass436.06
IUPAC Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate
SMILESO=C(NS(=O)(=O)Oc1cccc(Cl)c1Cl)OCC1CCCN2CCCCC12
InChIInChI=1S/C17H22Cl2N2O5S/c18-13-6-3-8-15(16(13)19)26-27(23,24)20-17(22)25-11-12-5-4-10-21-9-2-1-7-14(12)21/h3,6,8,12,14H,1-2,4-5,7,9-11H2,(H,20,22)
InChIKeyRYOUXWVIBJZOIC-UHFFFAOYSA-N
XLogP3.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate
CID 7044817
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate
CID 7310623
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate
CID 3956976
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(3,4-dichlorophenyl)carbamate
CID 11874209
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate
CID 11905182
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate
CID 11894603
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-hydroxybenzoate
CID 11915168
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate
CID 7061084
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 929092
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 11873105
2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-N-cyclopropylbenzamide
CID 56883556
2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dichlorophenyl)acetamide
CID 3074823

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate?
The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate (CID 3463214) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate.
What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate?
The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate is O=C(NS(=O)(=O)Oc1cccc(Cl)c1Cl)OCC1CCCN2CCCCC12.
What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate?
The InChIKey is RYOUXWVIBJZOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O5S/c18-13-6-3-8-15(16(13)19)26-27(23,24)20-17(22)25-11-12-5-4-10-21-9-2-1-7-14(12)21/h3,6,8,12,14H,1-2,4-5,7,9-11H2,(H,20,22).
What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate?
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate has a molecular weight of 437.35 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate is sourced from PubChem (CID 3463214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).