2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine

C7H17Cl2N2O4PS — CID 11336374

IUPAC2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine
SMILESCS(=O)(=O)CCOP(=O)(NCCCl)NCCCl
InChIInChI=1S/C7H17Cl2N2O4PS/c1-17(13,14)7-6-15-16(12,10-4-2-8)11-5-3-9/h2-7H2,1H3,(H2,10,11,12)
InChIKeyASGPBYWNNCVIPJ-UHFFFAOYSA-N
MW327.17 g/mol
LogP0.81
Rot. Bonds10

About 2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine

2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine (PubChem CID 11336374) has the molecular formula C7H17Cl2N2O4PS and a molecular weight of 327.17 g/mol. Its IUPAC name is 2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine.

Molecular Properties

Compound Name2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine
PubChem CID11336374
Molecular FormulaC7H17Cl2N2O4PS
Molecular Weight327.17 g/mol
Exact Mass326.00
IUPAC Name2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine
SMILESCS(=O)(=O)CCOP(=O)(NCCCl)NCCCl
InChIInChI=1S/C7H17Cl2N2O4PS/c1-17(13,14)7-6-15-16(12,10-4-2-8)11-5-3-9/h2-7H2,1H3,(H2,10,11,12)
InChIKeyASGPBYWNNCVIPJ-UHFFFAOYSA-N
XLogP0.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 50.81
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine?
The IUPAC name of 2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine (CID 11336374) is 2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine.
What is the SMILES notation for 2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine?
The canonical SMILES for 2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine is CS(=O)(=O)CCOP(=O)(NCCCl)NCCCl.
What is the InChIKey of 2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine?
The InChIKey is ASGPBYWNNCVIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17Cl2N2O4PS/c1-17(13,14)7-6-15-16(12,10-4-2-8)11-5-3-9/h2-7H2,1H3,(H2,10,11,12).
What are the key properties of 2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine?
2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine has a molecular weight of 327.17 g/mol, XLogP of 0.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine is sourced from PubChem (CID 11336374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).