methyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate

C13H20N2O4S — CID 61011191

IUPACmethyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate
SMILESCCN(CCC(=O)OC)S(=O)(=O)CCc1ccccn1
InChIInChI=1S/C13H20N2O4S/c1-3-15(10-7-13(16)19-2)20(17,18)11-8-12-6-4-5-9-14-12/h4-6,9H,3,7-8,10-11H2,1-2H3
InChIKeyVWHSVPJXWBWGOQ-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.84
Rot. Bonds8

About methyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate

methyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate (PubChem CID 61011191) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate
PubChem CID61011191
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate
SMILESCCN(CCC(=O)OC)S(=O)(=O)CCc1ccccn1
InChIInChI=1S/C13H20N2O4S/c1-3-15(10-7-13(16)19-2)20(17,18)11-8-12-6-4-5-9-14-12/h4-6,9H,3,7-8,10-11H2,1-2H3
InChIKeyVWHSVPJXWBWGOQ-UHFFFAOYSA-N
XLogP0.84
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[ethyl(3-pyridin-2-ylpropanoyl)amino]propanoate
CID 78981122
ethyl 2-[methyl(2-pyridin-2-ylethylsulfonyl)amino]acetate
CID 55008366
methyl 4-(2-pyridin-2-ylethylsulfamoyl)butanoate
CID 61460319
ethyl 2-(2-pyridin-2-ylethylsulfonylamino)acetate
CID 60863124
methyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate
CID 61460671
methyl 3-[ethyl(pyridin-3-ylsulfonyl)amino]propanoate
CID 54899558
N-(2-aminoethyl)-N-methyl-2-pyridin-2-ylethanesulfonamide
CID 61349685
methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate
CID 51891975
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
N-ethyl-N-(piperidin-2-ylmethyl)-2-pyridin-2-ylethanesulfonamide
CID 106630345
2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265465
methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate
CID 54942207

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate?
The IUPAC name of methyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate (CID 61011191) is methyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate?
The canonical SMILES for methyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate is CCN(CCC(=O)OC)S(=O)(=O)CCc1ccccn1.
What is the InChIKey of methyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate?
The InChIKey is VWHSVPJXWBWGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-15(10-7-13(16)19-2)20(17,18)11-8-12-6-4-5-9-14-12/h4-6,9H,3,7-8,10-11H2,1-2H3.
What are the key properties of methyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate?
methyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate has a molecular weight of 300.38 g/mol, XLogP of 0.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate is sourced from PubChem (CID 61011191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).