methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate

C8H16ClN3O4S — CID 114466217

IUPACmethyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N1CCN(CCCl)CC1
InChIInChI=1S/C8H16ClN3O4S/c1-16-8(13)10-17(14,15)12-6-4-11(3-2-9)5-7-12/h2-7H2,1H3,(H,10,13)
InChIKeyBROXBQVEJCTKGH-UHFFFAOYSA-N
MW285.75 g/mol
LogP-0.56
Rot. Bonds4

About methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate

methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate (PubChem CID 114466217) has the molecular formula C8H16ClN3O4S and a molecular weight of 285.75 g/mol. Its IUPAC name is methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate
PubChem CID114466217
Molecular FormulaC8H16ClN3O4S
Molecular Weight285.75 g/mol
Exact Mass285.06
IUPAC Namemethyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N1CCN(CCCl)CC1
InChIInChI=1S/C8H16ClN3O4S/c1-16-8(13)10-17(14,15)12-6-4-11(3-2-9)5-7-12/h2-7H2,1H3,(H,10,13)
InChIKeyBROXBQVEJCTKGH-UHFFFAOYSA-N
XLogP-0.56
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate with MolForge

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

Launch Full Analysis

Related Compounds

methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate
CID 114461191
methyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate
CID 114461182
methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate
CID 114466190
methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate
CID 114465560
methyl N-[[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate
CID 114461198
propan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate
CID 114461189
methyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate
CID 168931490
methyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate
CID 114463451
methyl N-[4-(1-aminopentan-2-yl)piperazin-1-yl]sulfonylcarbamate
CID 114461406
propan-2-yl N-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]sulfonylcarbamate
CID 114464217
methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate
CID 115536332
ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate
CID 114463635

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate?
The IUPAC name of methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate (CID 114466217) is methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate.
What is the SMILES notation for methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate?
The canonical SMILES for methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate is COC(=O)NS(=O)(=O)N1CCN(CCCl)CC1.
What is the InChIKey of methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate?
The InChIKey is BROXBQVEJCTKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClN3O4S/c1-16-8(13)10-17(14,15)12-6-4-11(3-2-9)5-7-12/h2-7H2,1H3,(H,10,13).
What are the key properties of methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate?
methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate has a molecular weight of 285.75 g/mol, XLogP of -0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 114466217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).