ethyl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate

C8H17ClN2O5S — CID 106158349

IUPACethyl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)NC(CCCl)COC
InChIInChI=1S/C8H17ClN2O5S/c1-3-16-8(12)11-17(13,14)10-7(4-5-9)6-15-2/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyYCXVHRGJXFQJSJ-UHFFFAOYSA-N
MW288.75 g/mol
LogP0.21
Rot. Bonds8

About ethyl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate

ethyl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate (PubChem CID 106158349) has the molecular formula C8H17ClN2O5S and a molecular weight of 288.75 g/mol. Its IUPAC name is ethyl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate
PubChem CID106158349
Molecular FormulaC8H17ClN2O5S
Molecular Weight288.75 g/mol
Exact Mass288.05
IUPAC Nameethyl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)NC(CCCl)COC
InChIInChI=1S/C8H17ClN2O5S/c1-3-16-8(12)11-17(13,14)10-7(4-5-9)6-15-2/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyYCXVHRGJXFQJSJ-UHFFFAOYSA-N
XLogP0.21
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate?
The IUPAC name of ethyl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate (CID 106158349) is ethyl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate.
What is the SMILES notation for ethyl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate?
The canonical SMILES for ethyl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate is CCOC(=O)NS(=O)(=O)NC(CCCl)COC.
What is the InChIKey of ethyl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate?
The InChIKey is YCXVHRGJXFQJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClN2O5S/c1-3-16-8(12)11-17(13,14)10-7(4-5-9)6-15-2/h7,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of ethyl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate?
ethyl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate has a molecular weight of 288.75 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate is sourced from PubChem (CID 106158349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).