2-[2-[bis[bis(2-chloroethyl)amino]phosphoryl]ethylsulfonyl]-N-methylacetamide

C13H26Cl4N3O4PS — CID 25178048

IUPAC2-[2-[bis[bis(2-chloroethyl)amino]phosphoryl]ethylsulfonyl]-N-methylacetamide
SMILESCNC(=O)CS(=O)(=O)CCP(=O)(N(CCCl)CCCl)N(CCCl)CCCl
InChIInChI=1S/C13H26Cl4N3O4PS/c1-18-13(21)12-26(23,24)11-10-25(22,19(6-2-14)7-3-15)20(8-4-16)9-5-17/h2-12H2,1H3,(H,18,21)
InChIKeyZXJMMPTUADNZMI-UHFFFAOYSA-N
MW493.22 g/mol
LogP1.90
Rot. Bonds15

About 2-[2-[bis[bis(2-chloroethyl)amino]phosphoryl]ethylsulfonyl]-N-methylacetamide

2-[2-[bis[bis(2-chloroethyl)amino]phosphoryl]ethylsulfonyl]-N-methylacetamide (PubChem CID 25178048) has the molecular formula C13H26Cl4N3O4PS and a molecular weight of 493.22 g/mol. Its IUPAC name is 2-[2-[bis[bis(2-chloroethyl)amino]phosphoryl]ethylsulfonyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[bis[bis(2-chloroethyl)amino]phosphoryl]ethylsulfonyl]-N-methylacetamide
PubChem CID25178048
Molecular FormulaC13H26Cl4N3O4PS
Molecular Weight493.22 g/mol
Exact Mass491.01
IUPAC Name2-[2-[bis[bis(2-chloroethyl)amino]phosphoryl]ethylsulfonyl]-N-methylacetamide
SMILESCNC(=O)CS(=O)(=O)CCP(=O)(N(CCCl)CCCl)N(CCCl)CCCl
InChIInChI=1S/C13H26Cl4N3O4PS/c1-18-13(21)12-26(23,24)11-10-25(22,19(6-2-14)7-3-15)20(8-4-16)9-5-17/h2-12H2,1H3,(H,18,21)
InChIKeyZXJMMPTUADNZMI-UHFFFAOYSA-N
XLogP1.90
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.22
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethylsulfonyl)-N-methylpropanamide
CID 131227677
N-methyl-2-methylsulfonylacetamide
CID 58808409
N-(2-cyanoethyl)-N-methyl-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanamide
CID 114232257
2-(2-chloroethylsulfonylamino)-N-methylacetamide
CID 107650514
3-(2-chloroethylsulfonylamino)-N-methylpropanamide
CID 107651828
methyl 2-(methylamino)-2-oxoethanesulfonate
CID 57239162
N-[bis(2-chloroethyl)amino-(2-butylsulfonylethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 11648907
2-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfonyl]-N-methylacetamide
CID 114231963
2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768273
3-(4-chlorobutylsulfonylamino)-N-methylpropanamide
CID 116816081
N-propyl-2-propylsulfonylacetamide
CID 86989509
2-(2-amino-3,3-dimethylcyclohexyl)sulfonyl-N-methylacetamide
CID 114232047

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[bis(2-chloroethyl)amino]phosphoryl]ethylsulfonyl]-N-methylacetamide?
The IUPAC name of 2-[2-[bis[bis(2-chloroethyl)amino]phosphoryl]ethylsulfonyl]-N-methylacetamide (CID 25178048) is 2-[2-[bis[bis(2-chloroethyl)amino]phosphoryl]ethylsulfonyl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[bis[bis(2-chloroethyl)amino]phosphoryl]ethylsulfonyl]-N-methylacetamide?
The canonical SMILES for 2-[2-[bis[bis(2-chloroethyl)amino]phosphoryl]ethylsulfonyl]-N-methylacetamide is CNC(=O)CS(=O)(=O)CCP(=O)(N(CCCl)CCCl)N(CCCl)CCCl.
What is the InChIKey of 2-[2-[bis[bis(2-chloroethyl)amino]phosphoryl]ethylsulfonyl]-N-methylacetamide?
The InChIKey is ZXJMMPTUADNZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26Cl4N3O4PS/c1-18-13(21)12-26(23,24)11-10-25(22,19(6-2-14)7-3-15)20(8-4-16)9-5-17/h2-12H2,1H3,(H,18,21).
What are the key properties of 2-[2-[bis[bis(2-chloroethyl)amino]phosphoryl]ethylsulfonyl]-N-methylacetamide?
2-[2-[bis[bis(2-chloroethyl)amino]phosphoryl]ethylsulfonyl]-N-methylacetamide has a molecular weight of 493.22 g/mol, XLogP of 1.90, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis[bis(2-chloroethyl)amino]phosphoryl]ethylsulfonyl]-N-methylacetamide is sourced from PubChem (CID 25178048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).