tert-butyl N-[bis(2-chloroethyl)sulfamoyl]carbamate

C9H18Cl2N2O4S — CID 15473617

IUPACtert-butyl N-[bis(2-chloroethyl)sulfamoyl]carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)N(CCCl)CCCl
InChIInChI=1S/C9H18Cl2N2O4S/c1-9(2,3)17-8(14)12-18(15,16)13(6-4-10)7-5-11/h4-7H2,1-3H3,(H,12,14)
InChIKeyBIANKTRQVCYZNZ-UHFFFAOYSA-N
MW321.23 g/mol
LogP1.54
Rot. Bonds6

About tert-butyl N-[bis(2-chloroethyl)sulfamoyl]carbamate

tert-butyl N-[bis(2-chloroethyl)sulfamoyl]carbamate (PubChem CID 15473617) has the molecular formula C9H18Cl2N2O4S and a molecular weight of 321.23 g/mol. Its IUPAC name is tert-butyl N-[bis(2-chloroethyl)sulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[bis(2-chloroethyl)sulfamoyl]carbamate
PubChem CID15473617
Molecular FormulaC9H18Cl2N2O4S
Molecular Weight321.23 g/mol
Exact Mass320.04
IUPAC Nametert-butyl N-[bis(2-chloroethyl)sulfamoyl]carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)N(CCCl)CCCl
InChIInChI=1S/C9H18Cl2N2O4S/c1-9(2,3)17-8(14)12-18(15,16)13(6-4-10)7-5-11/h4-7H2,1-3H3,(H,12,14)
InChIKeyBIANKTRQVCYZNZ-UHFFFAOYSA-N
XLogP1.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 51.54
H-Bond Donors ≤ 51
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 tert-butyl N-[bis(2-chloroethyl)sulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[bis(2-chloroethyl)sulfamoyl]carbamate (CID 15473617) is tert-butyl N-[bis(2-chloroethyl)sulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[bis(2-chloroethyl)sulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[bis(2-chloroethyl)sulfamoyl]carbamate is CC(C)(C)OC(=O)NS(=O)(=O)N(CCCl)CCCl.
What is the InChIKey of tert-butyl N-[bis(2-chloroethyl)sulfamoyl]carbamate?
The InChIKey is BIANKTRQVCYZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl2N2O4S/c1-9(2,3)17-8(14)12-18(15,16)13(6-4-10)7-5-11/h4-7H2,1-3H3,(H,12,14).
What are the key properties of tert-butyl N-[bis(2-chloroethyl)sulfamoyl]carbamate?
tert-butyl N-[bis(2-chloroethyl)sulfamoyl]carbamate has a molecular weight of 321.23 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[bis(2-chloroethyl)sulfamoyl]carbamate is sourced from PubChem (CID 15473617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).