methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate

C13H16N2O4S — CID 79671266

IUPACmethyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate
SMILESCOC(=O)CN(C)CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H16N2O4S/c1-15(10-13(16)19-2)7-8-20(17,18)12-5-3-11(9-14)4-6-12/h3-6H,7-8,10H2,1-2H3
InChIKeyHBYSZXGBJLGSBV-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.44
Rot. Bonds6

About methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate

methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate (PubChem CID 79671266) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate
PubChem CID79671266
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Namemethyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate
SMILESCOC(=O)CN(C)CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H16N2O4S/c1-15(10-13(16)19-2)7-8-20(17,18)12-5-3-11(9-14)4-6-12/h3-6H,7-8,10H2,1-2H3
InChIKeyHBYSZXGBJLGSBV-UHFFFAOYSA-N
XLogP0.44
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-cyanophenyl)sulfonylethyl-methylamino]-N-methylpropanamide
CID 103722462
4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506486
4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile
CID 79671885
4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506880
N-(4-cyanophenyl)-2-[methyl(2-methylsulfonylethyl)amino]acetamide
CID 78925005
methyl 2-[(4-cyanobenzoyl)-propylamino]acetate
CID 60766494
methyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate
CID 79612805
cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate
CID 24662229
4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506980
methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate
CID 80704406
methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate
CID 64692445
2-[2-(4-cyanophenyl)sulfonylethylamino]ethyl carbamate
CID 83210172

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate?
The IUPAC name of methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate (CID 79671266) is methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate?
The canonical SMILES for methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate is COC(=O)CN(C)CCS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate?
The InChIKey is HBYSZXGBJLGSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-15(10-13(16)19-2)7-8-20(17,18)12-5-3-11(9-14)4-6-12/h3-6H,7-8,10H2,1-2H3.
What are the key properties of methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate?
methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate has a molecular weight of 296.35 g/mol, XLogP of 0.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate is sourced from PubChem (CID 79671266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).