ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate

C21H28N2O4S — CID 3288655

IUPACethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccn1)S(=O)(=O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C21H28N2O4S/c1-7-27-20(24)13-23(12-19-10-8-9-11-22-19)28(25,26)21-17(5)15(3)14(2)16(4)18(21)6/h8-11H,7,12-13H2,1-6H3
InChIKeyPKIGUUKRBZOKIO-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.38
Rot. Bonds7

About ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate

ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate (PubChem CID 3288655) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate
PubChem CID3288655
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Nameethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccn1)S(=O)(=O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C21H28N2O4S/c1-7-27-20(24)13-23(12-19-10-8-9-11-22-19)28(25,26)21-17(5)15(3)14(2)16(4)18(21)6/h8-11H,7,12-13H2,1-6H3
InChIKeyPKIGUUKRBZOKIO-UHFFFAOYSA-N
XLogP3.38
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2-ethoxy-2-oxoethyl)-(pyridin-2-ylmethyl)sulfamoyl]benzoate
CID 3827562
ethyl 2-[(3,4-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate
CID 3855455
ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate
CID 115138599
ethyl 2-[methyl(2-pyridin-2-ylethylsulfonyl)amino]acetate
CID 55008366
2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetate;ethyl 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetate
CID 160612270
ethyl 2-[methyl-(2-pyridin-2-ylacetyl)amino]acetate
CID 55003377
ethyl 2-[(2,6-difluorophenyl)sulfonyl-[[2-[[(2,6-difluorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]methyl]amino]acetate
CID 164732506
2,4,6-trimethyl-N,N-bis(pyridin-2-ylmethyl)benzenesulfonamide
CID 102189250
3-[(2,6-dimethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]propanoic acid
CID 166266155
4-[ethyl(pyridin-2-ylmethyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 136572017
ethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate
CID 142301368
ethyl 4-[ethyl(pyridin-2-ylmethyl)amino]-3-hydroxybutanoate
CID 82769148

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate?
The IUPAC name of ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate (CID 3288655) is ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate?
The canonical SMILES for ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate is CCOC(=O)CN(Cc1ccccn1)S(=O)(=O)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate?
The InChIKey is PKIGUUKRBZOKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-7-27-20(24)13-23(12-19-10-8-9-11-22-19)28(25,26)21-17(5)15(3)14(2)16(4)18(21)6/h8-11H,7,12-13H2,1-6H3.
What are the key properties of ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate?
ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate has a molecular weight of 404.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate is sourced from PubChem (CID 3288655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).