2,2,2-trichloroethyl N-(N'-pentylcarbamimidoyl)sulfamate

C8H16Cl3N3O3S — CID 86235569

IUPAC2,2,2-trichloroethyl N-(N'-pentylcarbamimidoyl)sulfamate
SMILESCCCCC/N=C(\N)NS(=O)(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C8H16Cl3N3O3S/c1-2-3-4-5-13-7(12)14-18(15,16)17-6-8(9,10)11/h2-6H2,1H3,(H3,12,13,14)
InChIKeyCHXJFXFQXSASTA-UHFFFAOYSA-N
MW340.66 g/mol
LogP1.71
Rot. Bonds7

About 2,2,2-trichloroethyl N-(N'-pentylcarbamimidoyl)sulfamate

2,2,2-trichloroethyl N-(N'-pentylcarbamimidoyl)sulfamate (PubChem CID 86235569) has the molecular formula C8H16Cl3N3O3S and a molecular weight of 340.66 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-(N'-pentylcarbamimidoyl)sulfamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-(N'-pentylcarbamimidoyl)sulfamate
PubChem CID86235569
Molecular FormulaC8H16Cl3N3O3S
Molecular Weight340.66 g/mol
Exact Mass339.00
IUPAC Name2,2,2-trichloroethyl N-(N'-pentylcarbamimidoyl)sulfamate
SMILESCCCCC/N=C(\N)NS(=O)(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C8H16Cl3N3O3S/c1-2-3-4-5-13-7(12)14-18(15,16)17-6-8(9,10)11/h2-6H2,1H3,(H3,12,13,14)
InChIKeyCHXJFXFQXSASTA-UHFFFAOYSA-N
XLogP1.71
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.66
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl N-(N'-pentylcarbamimidoyl)sulfamate 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

2-pentyl-1-sulfamoylguanidine
CID 119097746
1-[N'-[8-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]octyl]carbamimidoyl]-2-hexylguanidine
CID 90672033
1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine
CID 90672025
(N'-hexylcarbamimidoyl)urea
CID 87601330
2-hexyl-1-(2-methylsulfonylethyl)guanidine
CID 111063406
1-ethyl-2-nonylguanidine
CID 111034740
2-nonyl-1-propan-2-ylguanidine
CID 111034727
1-hexyl-2-(3-methylsulfonylpropyl)guanidine
CID 111067170
(N'-butylcarbamimidoyl)urea
CID 10975769
1-butyl-2-(5,5-dimethylhexyl)guanidine
CID 111101409
methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063886
2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
CID 111573966

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-(N'-pentylcarbamimidoyl)sulfamate?
The IUPAC name of 2,2,2-trichloroethyl N-(N'-pentylcarbamimidoyl)sulfamate (CID 86235569) is 2,2,2-trichloroethyl N-(N'-pentylcarbamimidoyl)sulfamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-(N'-pentylcarbamimidoyl)sulfamate?
The canonical SMILES for 2,2,2-trichloroethyl N-(N'-pentylcarbamimidoyl)sulfamate is CCCCC/N=C(\N)NS(=O)(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-(N'-pentylcarbamimidoyl)sulfamate?
The InChIKey is CHXJFXFQXSASTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl3N3O3S/c1-2-3-4-5-13-7(12)14-18(15,16)17-6-8(9,10)11/h2-6H2,1H3,(H3,12,13,14).
What are the key properties of 2,2,2-trichloroethyl N-(N'-pentylcarbamimidoyl)sulfamate?
2,2,2-trichloroethyl N-(N'-pentylcarbamimidoyl)sulfamate has a molecular weight of 340.66 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-(N'-pentylcarbamimidoyl)sulfamate is sourced from PubChem (CID 86235569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).