methyl N-(6-chlorohexylsulfamoyl)carbamate

C8H17ClN2O4S — CID 107849195

IUPACmethyl N-(6-chlorohexylsulfamoyl)carbamate
SMILESCOC(=O)NS(=O)(=O)NCCCCCCCl
InChIInChI=1S/C8H17ClN2O4S/c1-15-8(12)11-16(13,14)10-7-5-3-2-4-6-9/h10H,2-7H2,1H3,(H,11,12)
InChIKeyOPBNIRKVLTWJQH-UHFFFAOYSA-N
MW272.75 g/mol
LogP0.98
Rot. Bonds8

About methyl N-(6-chlorohexylsulfamoyl)carbamate

methyl N-(6-chlorohexylsulfamoyl)carbamate (PubChem CID 107849195) has the molecular formula C8H17ClN2O4S and a molecular weight of 272.75 g/mol. Its IUPAC name is methyl N-(6-chlorohexylsulfamoyl)carbamate.

Molecular Properties

Compound Namemethyl N-(6-chlorohexylsulfamoyl)carbamate
PubChem CID107849195
Molecular FormulaC8H17ClN2O4S
Molecular Weight272.75 g/mol
Exact Mass272.06
IUPAC Namemethyl N-(6-chlorohexylsulfamoyl)carbamate
SMILESCOC(=O)NS(=O)(=O)NCCCCCCCl
InChIInChI=1S/C8H17ClN2O4S/c1-15-8(12)11-16(13,14)10-7-5-3-2-4-6-9/h10H,2-7H2,1H3,(H,11,12)
InChIKeyOPBNIRKVLTWJQH-UHFFFAOYSA-N
XLogP0.98
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 50.98
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(6-chlorohexylsulfamoyl)carbamate?
The IUPAC name of methyl N-(6-chlorohexylsulfamoyl)carbamate (CID 107849195) is methyl N-(6-chlorohexylsulfamoyl)carbamate.
What is the SMILES notation for methyl N-(6-chlorohexylsulfamoyl)carbamate?
The canonical SMILES for methyl N-(6-chlorohexylsulfamoyl)carbamate is COC(=O)NS(=O)(=O)NCCCCCCCl.
What is the InChIKey of methyl N-(6-chlorohexylsulfamoyl)carbamate?
The InChIKey is OPBNIRKVLTWJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClN2O4S/c1-15-8(12)11-16(13,14)10-7-5-3-2-4-6-9/h10H,2-7H2,1H3,(H,11,12).
What are the key properties of methyl N-(6-chlorohexylsulfamoyl)carbamate?
methyl N-(6-chlorohexylsulfamoyl)carbamate has a molecular weight of 272.75 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(6-chlorohexylsulfamoyl)carbamate is sourced from PubChem (CID 107849195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).