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

C6H13ClN2O4S — CID 114466312

IUPACmethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate
SMILESCCC(CCl)NS(=O)(=O)NC(=O)OC
InChIInChI=1S/C6H13ClN2O4S/c1-3-5(4-7)8-14(11,12)9-6(10)13-2/h5,8H,3-4H2,1-2H3,(H,9,10)
InChIKeyCCRVKPSPBIRQDQ-UHFFFAOYSA-N
MW244.70 g/mol
LogP0.19
Rot. Bonds5

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

methyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate (PubChem CID 114466312) has the molecular formula C6H13ClN2O4S and a molecular weight of 244.70 g/mol. Its IUPAC name is methyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate.

Molecular Properties

Compound Namemethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate
PubChem CID114466312
Molecular FormulaC6H13ClN2O4S
Molecular Weight244.70 g/mol
Exact Mass244.03
IUPAC Namemethyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate
SMILESCCC(CCl)NS(=O)(=O)NC(=O)OC
InChIInChI=1S/C6H13ClN2O4S/c1-3-5(4-7)8-14(11,12)9-6(10)13-2/h5,8H,3-4H2,1-2H3,(H,9,10)
InChIKeyCCRVKPSPBIRQDQ-UHFFFAOYSA-N
XLogP0.19
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 50.19
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 methyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate?
The IUPAC name of methyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate (CID 114466312) is methyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate.
What is the SMILES notation for methyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate?
The canonical SMILES for methyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate is CCC(CCl)NS(=O)(=O)NC(=O)OC.
What is the InChIKey of methyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate?
The InChIKey is CCRVKPSPBIRQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClN2O4S/c1-3-5(4-7)8-14(11,12)9-6(10)13-2/h5,8H,3-4H2,1-2H3,(H,9,10).
What are the key properties of methyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate?
methyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate has a molecular weight of 244.70 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-chlorobutan-2-ylsulfamoyl)carbamate is sourced from PubChem (CID 114466312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).