methyl 2-[3-chloropropylsulfonyl-(2-methoxy-2-oxoethyl)amino]acetate

C9H16ClNO6S — CID 62956977

IUPACmethyl 2-[3-chloropropylsulfonyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)S(=O)(=O)CCCCl
InChIInChI=1S/C9H16ClNO6S/c1-16-8(12)6-11(7-9(13)17-2)18(14,15)5-3-4-10/h3-7H2,1-2H3
InChIKeyILPYKFOUNMSXIO-UHFFFAOYSA-N
MW301.75 g/mol
LogP-0.41
Rot. Bonds8

About methyl 2-[3-chloropropylsulfonyl-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[3-chloropropylsulfonyl-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 62956977) has the molecular formula C9H16ClNO6S and a molecular weight of 301.75 g/mol. Its IUPAC name is methyl 2-[3-chloropropylsulfonyl-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloropropylsulfonyl-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID62956977
Molecular FormulaC9H16ClNO6S
Molecular Weight301.75 g/mol
Exact Mass301.04
IUPAC Namemethyl 2-[3-chloropropylsulfonyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)S(=O)(=O)CCCCl
InChIInChI=1S/C9H16ClNO6S/c1-16-8(12)6-11(7-9(13)17-2)18(14,15)5-3-4-10/h3-7H2,1-2H3
InChIKeyILPYKFOUNMSXIO-UHFFFAOYSA-N
XLogP-0.41
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloropropylsulfonyl-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[3-chloropropylsulfonyl-(2-methoxy-2-oxoethyl)amino]acetate (CID 62956977) is methyl 2-[3-chloropropylsulfonyl-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[3-chloropropylsulfonyl-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[3-chloropropylsulfonyl-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CC(=O)OC)S(=O)(=O)CCCCl.
What is the InChIKey of methyl 2-[3-chloropropylsulfonyl-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is ILPYKFOUNMSXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO6S/c1-16-8(12)6-11(7-9(13)17-2)18(14,15)5-3-4-10/h3-7H2,1-2H3.
What are the key properties of methyl 2-[3-chloropropylsulfonyl-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[3-chloropropylsulfonyl-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 301.75 g/mol, XLogP of -0.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloropropylsulfonyl-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 62956977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).