tert-butyl N-(2-chloroethylsulfamoyl)-N-(cyanomethyl)carbamate

C9H16ClN3O4S — CID 101088085

IUPACtert-butyl N-(2-chloroethylsulfamoyl)-N-(cyanomethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC#N)S(=O)(=O)NCCCl
InChIInChI=1S/C9H16ClN3O4S/c1-9(2,3)17-8(14)13(7-5-11)18(15,16)12-6-4-10/h12H,4,6-7H2,1-3H3
InChIKeyDSIJFFBANJSIPC-UHFFFAOYSA-N
MW297.76 g/mol
LogP0.82
Rot. Bonds5

About tert-butyl N-(2-chloroethylsulfamoyl)-N-(cyanomethyl)carbamate

tert-butyl N-(2-chloroethylsulfamoyl)-N-(cyanomethyl)carbamate (PubChem CID 101088085) has the molecular formula C9H16ClN3O4S and a molecular weight of 297.76 g/mol. Its IUPAC name is tert-butyl N-(2-chloroethylsulfamoyl)-N-(cyanomethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloroethylsulfamoyl)-N-(cyanomethyl)carbamate
PubChem CID101088085
Molecular FormulaC9H16ClN3O4S
Molecular Weight297.76 g/mol
Exact Mass297.06
IUPAC Nametert-butyl N-(2-chloroethylsulfamoyl)-N-(cyanomethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC#N)S(=O)(=O)NCCCl
InChIInChI=1S/C9H16ClN3O4S/c1-9(2,3)17-8(14)13(7-5-11)18(15,16)12-6-4-10/h12H,4,6-7H2,1-3H3
InChIKeyDSIJFFBANJSIPC-UHFFFAOYSA-N
XLogP0.82
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 23299905
tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate
CID 130483940
tert-butyl N-(tert-butylsulfamoyl)-N-(3-chloro-3-methylbutyl)carbamate
CID 154708739
tert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate
CID 97184665
tert-butyl N-(tert-butylsulfamoyl)-N-(3-chlorobutyl)carbamate
CID 154708735
tert-butyl N-but-3-enyl-N-(ethylsulfamoyl)carbamate
CID 130367367
tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate
CID 118895154
tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate
CID 11305814
tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 14701445
tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 11336791
tert-butyl N-[[tert-butyl(dimethyl)silyl]oxysulfamoyl]-N-ethylcarbamate
CID 101437485
tert-butyl N-[2-chloroethyl(methyl)sulfamoyl]carbamate
CID 15473616

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloroethylsulfamoyl)-N-(cyanomethyl)carbamate?
The IUPAC name of tert-butyl N-(2-chloroethylsulfamoyl)-N-(cyanomethyl)carbamate (CID 101088085) is tert-butyl N-(2-chloroethylsulfamoyl)-N-(cyanomethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-chloroethylsulfamoyl)-N-(cyanomethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-chloroethylsulfamoyl)-N-(cyanomethyl)carbamate is CC(C)(C)OC(=O)N(CC#N)S(=O)(=O)NCCCl.
What is the InChIKey of tert-butyl N-(2-chloroethylsulfamoyl)-N-(cyanomethyl)carbamate?
The InChIKey is DSIJFFBANJSIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O4S/c1-9(2,3)17-8(14)13(7-5-11)18(15,16)12-6-4-10/h12H,4,6-7H2,1-3H3.
What are the key properties of tert-butyl N-(2-chloroethylsulfamoyl)-N-(cyanomethyl)carbamate?
tert-butyl N-(2-chloroethylsulfamoyl)-N-(cyanomethyl)carbamate has a molecular weight of 297.76 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloroethylsulfamoyl)-N-(cyanomethyl)carbamate is sourced from PubChem (CID 101088085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).