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

C9H19ClN2O4S — CID 114466377

IUPACethyl N-[(1-chloro-4-methylpentan-2-yl)sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)NC(CCl)CC(C)C
InChIInChI=1S/C9H19ClN2O4S/c1-4-16-9(13)12-17(14,15)11-8(6-10)5-7(2)3/h7-8,11H,4-6H2,1-3H3,(H,12,13)
InChIKeyDGNJMTFECWKYBJ-UHFFFAOYSA-N
MW286.78 g/mol
LogP1.22
Rot. Bonds7

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

ethyl N-[(1-chloro-4-methylpentan-2-yl)sulfamoyl]carbamate (PubChem CID 114466377) has the molecular formula C9H19ClN2O4S and a molecular weight of 286.78 g/mol. Its IUPAC name is ethyl N-[(1-chloro-4-methylpentan-2-yl)sulfamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1-chloro-4-methylpentan-2-yl)sulfamoyl]carbamate
PubChem CID114466377
Molecular FormulaC9H19ClN2O4S
Molecular Weight286.78 g/mol
Exact Mass286.08
IUPAC Nameethyl N-[(1-chloro-4-methylpentan-2-yl)sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)NC(CCl)CC(C)C
InChIInChI=1S/C9H19ClN2O4S/c1-4-16-9(13)12-17(14,15)11-8(6-10)5-7(2)3/h7-8,11H,4-6H2,1-3H3,(H,12,13)
InChIKeyDGNJMTFECWKYBJ-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

methyl 2-(ethoxycarbonylsulfamoylamino)-4-methylpentanoate
CID 114465372
ethyl N-[(1-chloro-4-methylpentan-3-yl)sulfamoyl]carbamate
CID 106356437
ethyl N-[(2-chloro-4-methylpentyl)sulfamoyl]carbamate
CID 107158297
ethyl N-(1-bromopropan-2-ylsulfamoyl)carbamate
CID 114466677
propan-2-yl N-(1-chlorobutan-2-ylsulfamoyl)carbamate
CID 114466308
ethyl N-(1-aminopentan-3-ylsulfamoyl)carbamate
CID 114461389
ethyl N-(2-chloroethylsulfamoyl)carbamate
CID 114464062
ethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate
CID 104700673
2-(ethoxycarbonylsulfamoylamino)butanedioic acid
CID 114462931
methyl N-[(1-chloro-3-methoxypropan-2-yl)sulfamoyl]carbamate
CID 106185569
5-(ethoxycarbonylsulfamoylamino)hexanoic acid
CID 114463014
ethyl N-(propylsulfamoyl)carbamate
CID 114463072

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1-chloro-4-methylpentan-2-yl)sulfamoyl]carbamate?
The IUPAC name of ethyl N-[(1-chloro-4-methylpentan-2-yl)sulfamoyl]carbamate (CID 114466377) is ethyl N-[(1-chloro-4-methylpentan-2-yl)sulfamoyl]carbamate.
What is the SMILES notation for ethyl N-[(1-chloro-4-methylpentan-2-yl)sulfamoyl]carbamate?
The canonical SMILES for ethyl N-[(1-chloro-4-methylpentan-2-yl)sulfamoyl]carbamate is CCOC(=O)NS(=O)(=O)NC(CCl)CC(C)C.
What is the InChIKey of ethyl N-[(1-chloro-4-methylpentan-2-yl)sulfamoyl]carbamate?
The InChIKey is DGNJMTFECWKYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClN2O4S/c1-4-16-9(13)12-17(14,15)11-8(6-10)5-7(2)3/h7-8,11H,4-6H2,1-3H3,(H,12,13).
What are the key properties of ethyl N-[(1-chloro-4-methylpentan-2-yl)sulfamoyl]carbamate?
ethyl N-[(1-chloro-4-methylpentan-2-yl)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-[(1-chloro-4-methylpentan-2-yl)sulfamoyl]carbamate is sourced from PubChem (CID 114466377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).