ethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)carbamate

C9H17N3O4S — CID 114694227

IUPACethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)carbamate
SMILESCCOC(=O)NS(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C9H17N3O4S/c1-2-16-9(13)12-17(14,15)11-7-8-3-5-10-6-4-8/h3,10-11H,2,4-7H2,1H3,(H,12,13)
InChIKeyFEZXQUWMSZECST-UHFFFAOYSA-N
MW263.32 g/mol
LogP-0.51
Rot. Bonds5

About ethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)carbamate

ethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)carbamate (PubChem CID 114694227) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)carbamate.

Molecular Properties

Compound Nameethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)carbamate
PubChem CID114694227
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Nameethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)carbamate
SMILESCCOC(=O)NS(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C9H17N3O4S/c1-2-16-9(13)12-17(14,15)11-7-8-3-5-10-6-4-8/h3,10-11H,2,4-7H2,1H3,(H,12,13)
InChIKeyFEZXQUWMSZECST-UHFFFAOYSA-N
XLogP-0.51
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)carbamate?
The IUPAC name of ethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)carbamate (CID 114694227) is ethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)carbamate.
What is the SMILES notation for ethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)carbamate?
The canonical SMILES for ethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)carbamate is CCOC(=O)NS(=O)(=O)NCC1=CCNCC1.
What is the InChIKey of ethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)carbamate?
The InChIKey is FEZXQUWMSZECST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4S/c1-2-16-9(13)12-17(14,15)11-7-8-3-5-10-6-4-8/h3,10-11H,2,4-7H2,1H3,(H,12,13).
What are the key properties of ethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)carbamate?
ethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)carbamate has a molecular weight of 263.32 g/mol, XLogP of -0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)carbamate is sourced from PubChem (CID 114694227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).