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

C11H21Cl3N2O4S — CID 139077375

IUPACtert-butyl N-[bis(2-chloroethyl)sulfamoyl]-N-(2-chloroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCl)S(=O)(=O)N(CCCl)CCCl
InChIInChI=1S/C11H21Cl3N2O4S/c1-11(2,3)20-10(17)16(9-6-14)21(18,19)15(7-4-12)8-5-13/h4-9H2,1-3H3
InChIKeyJZWRGPWHWIMGHZ-UHFFFAOYSA-N
MW383.73 g/mol
LogP2.49
Rot. Bonds8

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

tert-butyl N-[bis(2-chloroethyl)sulfamoyl]-N-(2-chloroethyl)carbamate (PubChem CID 139077375) has the molecular formula C11H21Cl3N2O4S and a molecular weight of 383.73 g/mol. Its IUPAC name is tert-butyl N-[bis(2-chloroethyl)sulfamoyl]-N-(2-chloroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[bis(2-chloroethyl)sulfamoyl]-N-(2-chloroethyl)carbamate
PubChem CID139077375
Molecular FormulaC11H21Cl3N2O4S
Molecular Weight383.73 g/mol
Exact Mass382.03
IUPAC Nametert-butyl N-[bis(2-chloroethyl)sulfamoyl]-N-(2-chloroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCl)S(=O)(=O)N(CCCl)CCCl
InChIInChI=1S/C11H21Cl3N2O4S/c1-11(2,3)20-10(17)16(9-6-14)21(18,19)15(7-4-12)8-5-13/h4-9H2,1-3H3
InChIKeyJZWRGPWHWIMGHZ-UHFFFAOYSA-N
XLogP2.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.73
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-BOC-N,N-Bis(2-chloroethyl)amine
CID 11230235
tert-butyl N-[2-chloroethyl(methyl)sulfamoyl]carbamate
CID 15473616
Tert-butyl 5-(2-chloroethyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate
CID 15473623
tert-butyl N,N-bis(2-chloroethyl)carbamate;ethane
CID 144802067
tert-butyl N-[bis(2-chloroethyl)sulfamoyl]carbamate
CID 15473617

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[bis(2-chloroethyl)sulfamoyl]-N-(2-chloroethyl)carbamate?
The IUPAC name of tert-butyl N-[bis(2-chloroethyl)sulfamoyl]-N-(2-chloroethyl)carbamate (CID 139077375) is tert-butyl N-[bis(2-chloroethyl)sulfamoyl]-N-(2-chloroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[bis(2-chloroethyl)sulfamoyl]-N-(2-chloroethyl)carbamate?
The canonical SMILES for tert-butyl N-[bis(2-chloroethyl)sulfamoyl]-N-(2-chloroethyl)carbamate is CC(C)(C)OC(=O)N(CCCl)S(=O)(=O)N(CCCl)CCCl.
What is the InChIKey of tert-butyl N-[bis(2-chloroethyl)sulfamoyl]-N-(2-chloroethyl)carbamate?
The InChIKey is JZWRGPWHWIMGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21Cl3N2O4S/c1-11(2,3)20-10(17)16(9-6-14)21(18,19)15(7-4-12)8-5-13/h4-9H2,1-3H3.
What are the key properties of tert-butyl N-[bis(2-chloroethyl)sulfamoyl]-N-(2-chloroethyl)carbamate?
tert-butyl N-[bis(2-chloroethyl)sulfamoyl]-N-(2-chloroethyl)carbamate has a molecular weight of 383.73 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[bis(2-chloroethyl)sulfamoyl]-N-(2-chloroethyl)carbamate is sourced from PubChem (CID 139077375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).