methyl 2-[2-(4-chlorophenyl)ethenylsulfonylcarbamoylamino]acetate

C12H13ClN2O5S — CID 54299658

IUPACmethyl 2-[2-(4-chlorophenyl)ethenylsulfonylcarbamoylamino]acetate
SMILESCOC(=O)CNC(=O)NS(=O)(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O5S/c1-20-11(16)8-14-12(17)15-21(18,19)7-6-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3,(H2,14,15,17)
InChIKeySDHMIFMTAAEJGY-UHFFFAOYSA-N
MW332.77 g/mol
LogP1.11
Rot. Bonds5

About methyl 2-[2-(4-chlorophenyl)ethenylsulfonylcarbamoylamino]acetate

methyl 2-[2-(4-chlorophenyl)ethenylsulfonylcarbamoylamino]acetate (PubChem CID 54299658) has the molecular formula C12H13ClN2O5S and a molecular weight of 332.77 g/mol. Its IUPAC name is methyl 2-[2-(4-chlorophenyl)ethenylsulfonylcarbamoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chlorophenyl)ethenylsulfonylcarbamoylamino]acetate
PubChem CID54299658
Molecular FormulaC12H13ClN2O5S
Molecular Weight332.77 g/mol
Exact Mass332.02
IUPAC Namemethyl 2-[2-(4-chlorophenyl)ethenylsulfonylcarbamoylamino]acetate
SMILESCOC(=O)CNC(=O)NS(=O)(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O5S/c1-20-11(16)8-14-12(17)15-21(18,19)7-6-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3,(H2,14,15,17)
InChIKeySDHMIFMTAAEJGY-UHFFFAOYSA-N
XLogP1.11
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chlorophenyl)ethenylsulfonylcarbamoylamino]acetate?
The IUPAC name of methyl 2-[2-(4-chlorophenyl)ethenylsulfonylcarbamoylamino]acetate (CID 54299658) is methyl 2-[2-(4-chlorophenyl)ethenylsulfonylcarbamoylamino]acetate.
What is the SMILES notation for methyl 2-[2-(4-chlorophenyl)ethenylsulfonylcarbamoylamino]acetate?
The canonical SMILES for methyl 2-[2-(4-chlorophenyl)ethenylsulfonylcarbamoylamino]acetate is COC(=O)CNC(=O)NS(=O)(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[2-(4-chlorophenyl)ethenylsulfonylcarbamoylamino]acetate?
The InChIKey is SDHMIFMTAAEJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5S/c1-20-11(16)8-14-12(17)15-21(18,19)7-6-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3,(H2,14,15,17).
What are the key properties of methyl 2-[2-(4-chlorophenyl)ethenylsulfonylcarbamoylamino]acetate?
methyl 2-[2-(4-chlorophenyl)ethenylsulfonylcarbamoylamino]acetate has a molecular weight of 332.77 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chlorophenyl)ethenylsulfonylcarbamoylamino]acetate is sourced from PubChem (CID 54299658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).