N-[2-(benzenesulfonyl)ethoxy-(2-chloroethylamino)phosphoryl]-2-chloroethanamine

C12H19Cl2N2O4PS — CID 11303814

IUPACN-[2-(benzenesulfonyl)ethoxy-(2-chloroethylamino)phosphoryl]-2-chloroethanamine
SMILESO=P(NCCCl)(NCCCl)OCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H19Cl2N2O4PS/c13-6-8-15-21(17,16-9-7-14)20-10-11-22(18,19)12-4-2-1-3-5-12/h1-5H,6-11H2,(H2,15,16,17)
InChIKeyZVDRSXRIOQKZPJ-UHFFFAOYSA-N
MW389.24 g/mol
LogP2.24
Rot. Bonds11

About N-[2-(benzenesulfonyl)ethoxy-(2-chloroethylamino)phosphoryl]-2-chloroethanamine

N-[2-(benzenesulfonyl)ethoxy-(2-chloroethylamino)phosphoryl]-2-chloroethanamine (PubChem CID 11303814) has the molecular formula C12H19Cl2N2O4PS and a molecular weight of 389.24 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethoxy-(2-chloroethylamino)phosphoryl]-2-chloroethanamine.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethoxy-(2-chloroethylamino)phosphoryl]-2-chloroethanamine
PubChem CID11303814
Molecular FormulaC12H19Cl2N2O4PS
Molecular Weight389.24 g/mol
Exact Mass388.02
IUPAC NameN-[2-(benzenesulfonyl)ethoxy-(2-chloroethylamino)phosphoryl]-2-chloroethanamine
SMILESO=P(NCCCl)(NCCCl)OCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H19Cl2N2O4PS/c13-6-8-15-21(17,16-9-7-14)20-10-11-22(18,19)12-4-2-1-3-5-12/h1-5H,6-11H2,(H2,15,16,17)
InChIKeyZVDRSXRIOQKZPJ-UHFFFAOYSA-N
XLogP2.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 52.24
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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Related Compounds

2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine
CID 11336374
2-(benzenesulfonyl)ethoxy-dimethylazanium
CID 173223937
2-(benzenesulfonyl)-N-methylethanamine;hydrochloride
CID 155973548
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835
N-(2-chloroethoxy)benzenesulfonamide
CID 70360166
N-[2-[2-[3-(benzenesulfonyl)propoxy]ethoxy]ethyl]benzenesulfonamide
CID 123703958
(3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene
CID 15305264
1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974115
2-fluoroethylsulfonylbenzene
CID 66796542
2-chloro-N-(2-phenylmethoxyethyl)ethanesulfonamide
CID 131007900
2-(benzenesulfonyl)-N-(2-methoxyethyl)acetamide
CID 4669568
2-(benzenesulfonyl)ethyl-chloromercury
CID 13270826

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethoxy-(2-chloroethylamino)phosphoryl]-2-chloroethanamine?
The IUPAC name of N-[2-(benzenesulfonyl)ethoxy-(2-chloroethylamino)phosphoryl]-2-chloroethanamine (CID 11303814) is N-[2-(benzenesulfonyl)ethoxy-(2-chloroethylamino)phosphoryl]-2-chloroethanamine.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethoxy-(2-chloroethylamino)phosphoryl]-2-chloroethanamine?
The canonical SMILES for N-[2-(benzenesulfonyl)ethoxy-(2-chloroethylamino)phosphoryl]-2-chloroethanamine is O=P(NCCCl)(NCCCl)OCCS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfonyl)ethoxy-(2-chloroethylamino)phosphoryl]-2-chloroethanamine?
The InChIKey is ZVDRSXRIOQKZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Cl2N2O4PS/c13-6-8-15-21(17,16-9-7-14)20-10-11-22(18,19)12-4-2-1-3-5-12/h1-5H,6-11H2,(H2,15,16,17).
What are the key properties of N-[2-(benzenesulfonyl)ethoxy-(2-chloroethylamino)phosphoryl]-2-chloroethanamine?
N-[2-(benzenesulfonyl)ethoxy-(2-chloroethylamino)phosphoryl]-2-chloroethanamine has a molecular weight of 389.24 g/mol, XLogP of 2.24, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethoxy-(2-chloroethylamino)phosphoryl]-2-chloroethanamine is sourced from PubChem (CID 11303814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).