tert-butyl N-(2-chloroethyl)-N-[2-chloroethyl(1-diethoxyphosphorylethyl)sulfamoyl]carbamate

C15H31Cl2N2O7PS — CID 10929003

IUPACtert-butyl N-(2-chloroethyl)-N-[2-chloroethyl(1-diethoxyphosphorylethyl)sulfamoyl]carbamate
SMILESCCOP(=O)(OCC)C(C)N(CCCl)S(=O)(=O)N(CCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C15H31Cl2N2O7PS/c1-7-24-27(21,25-8-2)13(3)18(11-9-16)28(22,23)19(12-10-17)14(20)26-15(4,5)6/h13H,7-12H2,1-6H3
InChIKeyIPRUCIYRFDUWKV-UHFFFAOYSA-N
MW485.37 g/mol
LogP3.86
Rot. Bonds12

About tert-butyl N-(2-chloroethyl)-N-[2-chloroethyl(1-diethoxyphosphorylethyl)sulfamoyl]carbamate

tert-butyl N-(2-chloroethyl)-N-[2-chloroethyl(1-diethoxyphosphorylethyl)sulfamoyl]carbamate (PubChem CID 10929003) has the molecular formula C15H31Cl2N2O7PS and a molecular weight of 485.37 g/mol. Its IUPAC name is tert-butyl N-(2-chloroethyl)-N-[2-chloroethyl(1-diethoxyphosphorylethyl)sulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloroethyl)-N-[2-chloroethyl(1-diethoxyphosphorylethyl)sulfamoyl]carbamate
PubChem CID10929003
Molecular FormulaC15H31Cl2N2O7PS
Molecular Weight485.37 g/mol
Exact Mass484.10
IUPAC Nametert-butyl N-(2-chloroethyl)-N-[2-chloroethyl(1-diethoxyphosphorylethyl)sulfamoyl]carbamate
SMILESCCOP(=O)(OCC)C(C)N(CCCl)S(=O)(=O)N(CCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C15H31Cl2N2O7PS/c1-7-24-27(21,25-8-2)13(3)18(11-9-16)28(22,23)19(12-10-17)14(20)26-15(4,5)6/h13H,7-12H2,1-6H3
InChIKeyIPRUCIYRFDUWKV-UHFFFAOYSA-N
XLogP3.86
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-butan-2-yl-N-diethoxyphosphorylcarbamate
CID 11130662
tert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate
CID 86602493
tert-butyl 2-amino-2-diethoxyphosphorylacetate
CID 10945397
tert-butyl N-(tert-butylsulfamoyl)-N-(3-chlorobutyl)carbamate
CID 154708735
tert-butyl N-butyl-N-(2-chloroethyl)carbamate
CID 114293365
tert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane
CID 159212974
tert-butyl N-[3-(diethoxyphosphorylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 12007629
tert-butyl N-butyl-N-sulfamoylcarbamate
CID 101365553
tert-butyl N-(tert-butylsulfamoyl)-N-(3-chloro-3-methylbutyl)carbamate
CID 154708739
tert-butyl N-[2-chloroethyl(methyl)sulfamoyl]carbamate
CID 15473616
tert-butyl N-ethyl-N-[[(2S)-pent-4-en-2-yl]sulfamoyl]carbamate
CID 167351432
tert-butyl (2R)-2-amino-4,4-bis(diethoxyphosphoryl)-2-methylbutanoate
CID 135014585

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloroethyl)-N-[2-chloroethyl(1-diethoxyphosphorylethyl)sulfamoyl]carbamate?
The IUPAC name of tert-butyl N-(2-chloroethyl)-N-[2-chloroethyl(1-diethoxyphosphorylethyl)sulfamoyl]carbamate (CID 10929003) is tert-butyl N-(2-chloroethyl)-N-[2-chloroethyl(1-diethoxyphosphorylethyl)sulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-chloroethyl)-N-[2-chloroethyl(1-diethoxyphosphorylethyl)sulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-(2-chloroethyl)-N-[2-chloroethyl(1-diethoxyphosphorylethyl)sulfamoyl]carbamate is CCOP(=O)(OCC)C(C)N(CCCl)S(=O)(=O)N(CCCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-chloroethyl)-N-[2-chloroethyl(1-diethoxyphosphorylethyl)sulfamoyl]carbamate?
The InChIKey is IPRUCIYRFDUWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31Cl2N2O7PS/c1-7-24-27(21,25-8-2)13(3)18(11-9-16)28(22,23)19(12-10-17)14(20)26-15(4,5)6/h13H,7-12H2,1-6H3.
What are the key properties of tert-butyl N-(2-chloroethyl)-N-[2-chloroethyl(1-diethoxyphosphorylethyl)sulfamoyl]carbamate?
tert-butyl N-(2-chloroethyl)-N-[2-chloroethyl(1-diethoxyphosphorylethyl)sulfamoyl]carbamate has a molecular weight of 485.37 g/mol, XLogP of 3.86, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloroethyl)-N-[2-chloroethyl(1-diethoxyphosphorylethyl)sulfamoyl]carbamate is sourced from PubChem (CID 10929003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).