ethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate

C7H15ClN2O4S — CID 114466310

IUPACethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate
SMILESCCOC(=O)NS(=O)(=O)NC(CC)CCl
InChIInChI=1S/C7H15ClN2O4S/c1-3-6(5-8)9-15(12,13)10-7(11)14-4-2/h6,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyKSDVBPVZKVZPKO-UHFFFAOYSA-N
MW258.73 g/mol
LogP0.58
Rot. Bonds6

About ethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate

ethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate (PubChem CID 114466310) has the molecular formula C7H15ClN2O4S and a molecular weight of 258.73 g/mol. Its IUPAC name is ethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate.

Molecular Properties

Compound Nameethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate
PubChem CID114466310
Molecular FormulaC7H15ClN2O4S
Molecular Weight258.73 g/mol
Exact Mass258.04
IUPAC Nameethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate
SMILESCCOC(=O)NS(=O)(=O)NC(CC)CCl
InChIInChI=1S/C7H15ClN2O4S/c1-3-6(5-8)9-15(12,13)10-7(11)14-4-2/h6,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyKSDVBPVZKVZPKO-UHFFFAOYSA-N
XLogP0.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate?
The IUPAC name of ethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate (CID 114466310) is ethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate.
What is the SMILES notation for ethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate?
The canonical SMILES for ethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate is CCOC(=O)NS(=O)(=O)NC(CC)CCl.
What is the InChIKey of ethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate?
The InChIKey is KSDVBPVZKVZPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClN2O4S/c1-3-6(5-8)9-15(12,13)10-7(11)14-4-2/h6,9H,3-5H2,1-2H3,(H,10,11).
What are the key properties of ethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate?
ethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate has a molecular weight of 258.73 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate is sourced from PubChem (CID 114466310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).