N-[bis(2-chloroethyl)amino-(2-butylsulfonylethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine

C14H29Cl4N2O4PS — CID 11648907

IUPACN-[bis(2-chloroethyl)amino-(2-butylsulfonylethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SMILESCCCCS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl
InChIInChI=1S/C14H29Cl4N2O4PS/c1-2-3-13-26(22,23)14-12-24-25(21,19(8-4-15)9-5-16)20(10-6-17)11-7-18/h2-14H2,1H3
InChIKeyOVNNXCTWYLCBTE-UHFFFAOYSA-N
MW494.25 g/mol
LogP3.89
Rot. Bonds17

About N-[bis(2-chloroethyl)amino-(2-butylsulfonylethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine

N-[bis(2-chloroethyl)amino-(2-butylsulfonylethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (PubChem CID 11648907) has the molecular formula C14H29Cl4N2O4PS and a molecular weight of 494.25 g/mol. Its IUPAC name is N-[bis(2-chloroethyl)amino-(2-butylsulfonylethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.

Molecular Properties

Compound NameN-[bis(2-chloroethyl)amino-(2-butylsulfonylethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
PubChem CID11648907
Molecular FormulaC14H29Cl4N2O4PS
Molecular Weight494.25 g/mol
Exact Mass492.03
IUPAC NameN-[bis(2-chloroethyl)amino-(2-butylsulfonylethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SMILESCCCCS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl
InChIInChI=1S/C14H29Cl4N2O4PS/c1-2-3-13-26(22,23)14-12-24-25(21,19(8-4-15)9-5-16)20(10-6-17)11-7-18/h2-14H2,1H3
InChIKeyOVNNXCTWYLCBTE-UHFFFAOYSA-N
XLogP3.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.25
LogP ≤ 53.89
H-Bond Donors ≤ 50
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 N-[bis(2-chloroethyl)amino-(2-butylsulfonylethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The IUPAC name of N-[bis(2-chloroethyl)amino-(2-butylsulfonylethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (CID 11648907) is N-[bis(2-chloroethyl)amino-(2-butylsulfonylethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.
What is the SMILES notation for N-[bis(2-chloroethyl)amino-(2-butylsulfonylethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The canonical SMILES for N-[bis(2-chloroethyl)amino-(2-butylsulfonylethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is CCCCS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl.
What is the InChIKey of N-[bis(2-chloroethyl)amino-(2-butylsulfonylethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The InChIKey is OVNNXCTWYLCBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29Cl4N2O4PS/c1-2-3-13-26(22,23)14-12-24-25(21,19(8-4-15)9-5-16)20(10-6-17)11-7-18/h2-14H2,1H3.
What are the key properties of N-[bis(2-chloroethyl)amino-(2-butylsulfonylethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
N-[bis(2-chloroethyl)amino-(2-butylsulfonylethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine has a molecular weight of 494.25 g/mol, XLogP of 3.89, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-chloroethyl)amino-(2-butylsulfonylethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is sourced from PubChem (CID 11648907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).