ethyl N-[(4-chloro-2,2-dimethylbutyl)sulfamoyl]carbamate

C9H19ClN2O4S — CID 106146110

IUPACethyl N-[(4-chloro-2,2-dimethylbutyl)sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)NCC(C)(C)CCCl
InChIInChI=1S/C9H19ClN2O4S/c1-4-16-8(13)12-17(14,15)11-7-9(2,3)5-6-10/h11H,4-7H2,1-3H3,(H,12,13)
InChIKeyJZGGKOVDDCUWLO-UHFFFAOYSA-N
MW286.78 g/mol
LogP1.22
Rot. Bonds7

About ethyl N-[(4-chloro-2,2-dimethylbutyl)sulfamoyl]carbamate

ethyl N-[(4-chloro-2,2-dimethylbutyl)sulfamoyl]carbamate (PubChem CID 106146110) has the molecular formula C9H19ClN2O4S and a molecular weight of 286.78 g/mol. Its IUPAC name is ethyl N-[(4-chloro-2,2-dimethylbutyl)sulfamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-chloro-2,2-dimethylbutyl)sulfamoyl]carbamate
PubChem CID106146110
Molecular FormulaC9H19ClN2O4S
Molecular Weight286.78 g/mol
Exact Mass286.08
IUPAC Nameethyl N-[(4-chloro-2,2-dimethylbutyl)sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)NCC(C)(C)CCCl
InChIInChI=1S/C9H19ClN2O4S/c1-4-16-8(13)12-17(14,15)11-7-9(2,3)5-6-10/h11H,4-7H2,1-3H3,(H,12,13)
InChIKeyJZGGKOVDDCUWLO-UHFFFAOYSA-N
XLogP1.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(5-hydroxy-2,2-dimethylpentyl)sulfamoyl]carbamate
CID 106144041
ethyl N-(2-chloroethylsulfamoyl)carbamate
CID 114464062
ethyl N-[(3-amino-2,2-dimethyl-3-sulfanylidenepropyl)sulfamoyl]carbamate
CID 114463701
ethyl N-(5-chloropentylsulfamoyl)carbamate
CID 107322727
ethyl N-[[2-ethyl-2-(hydroxymethyl)butyl]sulfamoyl]carbamate
CID 106253368
ethyl N-(propylsulfamoyl)carbamate
CID 114463072
ethyl N-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]carbamate
CID 106184660
ethyl N-[[2-methyl-3-(methylamino)propyl]sulfamoyl]carbamate
CID 114465211
ethyl N-[(2-amino-3-ethylpentyl)sulfamoyl]carbamate
CID 106286779
ethyl N-[(1-chloro-2-phenylpropan-2-yl)sulfamoyl]carbamate
CID 105060300
ethyl N-[(4-amino-2-methylbutyl)sulfamoyl]carbamate
CID 114467054
ethyl N-[(1-chloro-4-methylpentan-3-yl)sulfamoyl]carbamate
CID 106356437

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-chloro-2,2-dimethylbutyl)sulfamoyl]carbamate?
The IUPAC name of ethyl N-[(4-chloro-2,2-dimethylbutyl)sulfamoyl]carbamate (CID 106146110) is ethyl N-[(4-chloro-2,2-dimethylbutyl)sulfamoyl]carbamate.
What is the SMILES notation for ethyl N-[(4-chloro-2,2-dimethylbutyl)sulfamoyl]carbamate?
The canonical SMILES for ethyl N-[(4-chloro-2,2-dimethylbutyl)sulfamoyl]carbamate is CCOC(=O)NS(=O)(=O)NCC(C)(C)CCCl.
What is the InChIKey of ethyl N-[(4-chloro-2,2-dimethylbutyl)sulfamoyl]carbamate?
The InChIKey is JZGGKOVDDCUWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClN2O4S/c1-4-16-8(13)12-17(14,15)11-7-9(2,3)5-6-10/h11H,4-7H2,1-3H3,(H,12,13).
What are the key properties of ethyl N-[(4-chloro-2,2-dimethylbutyl)sulfamoyl]carbamate?
ethyl N-[(4-chloro-2,2-dimethylbutyl)sulfamoyl]carbamate has a molecular weight of 286.78 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-chloro-2,2-dimethylbutyl)sulfamoyl]carbamate is sourced from PubChem (CID 106146110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).