3-[(2,6-dimethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]propanoic acid

C17H20N2O4S — CID 166266155

IUPAC3-[(2,6-dimethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]propanoic acid
SMILESCc1cccc(C)c1S(=O)(=O)N(CCC(=O)O)Cc1ccccn1
InChIInChI=1S/C17H20N2O4S/c1-13-6-5-7-14(2)17(13)24(22,23)19(11-9-16(20)21)12-15-8-3-4-10-18-15/h3-8,10H,9,11-12H2,1-2H3,(H,20,21)
InChIKeyQMQMTUKUKQVVPA-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.36
Rot. Bonds7

About 3-[(2,6-dimethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]propanoic acid

3-[(2,6-dimethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]propanoic acid (PubChem CID 166266155) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[(2,6-dimethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,6-dimethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]propanoic acid
PubChem CID166266155
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name3-[(2,6-dimethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]propanoic acid
SMILESCc1cccc(C)c1S(=O)(=O)N(CCC(=O)O)Cc1ccccn1
InChIInChI=1S/C17H20N2O4S/c1-13-6-5-7-14(2)17(13)24(22,23)19(11-9-16(20)21)12-15-8-3-4-10-18-15/h3-8,10H,9,11-12H2,1-2H3,(H,20,21)
InChIKeyQMQMTUKUKQVVPA-UHFFFAOYSA-N
XLogP2.36
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,6-trimethyl-N,N-bis(pyridin-2-ylmethyl)benzenesulfonamide
CID 102189250
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631
N-tert-butyl-3-[methylsulfonyl(pyridin-2-ylmethyl)amino]propanamide
CID 113139783
4-[ethyl(pyridin-2-ylmethyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 136572017
N-(3-acetamidophenyl)-3-[methylsulfonyl(pyridin-2-ylmethyl)amino]propanamide
CID 113139844
ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate
CID 3288655
3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82329316
N-[4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]phenyl]acetamide
CID 121084567
3-[[2-(diethylamino)-2-oxoethyl]-(pyridin-2-ylmethyl)amino]propanoic acid
CID 82327071
3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid
CID 167750051
3,5-dimethyl-N,N-bis(pyridin-2-ylmethyl)benzenesulfonamide
CID 102189251
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[(2,6-dimethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]propanoic acid (CID 166266155) is 3-[(2,6-dimethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2,6-dimethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[(2,6-dimethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]propanoic acid is Cc1cccc(C)c1S(=O)(=O)N(CCC(=O)O)Cc1ccccn1.
What is the InChIKey of 3-[(2,6-dimethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]propanoic acid?
The InChIKey is QMQMTUKUKQVVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-13-6-5-7-14(2)17(13)24(22,23)19(11-9-16(20)21)12-15-8-3-4-10-18-15/h3-8,10H,9,11-12H2,1-2H3,(H,20,21).
What are the key properties of 3-[(2,6-dimethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]propanoic acid?
3-[(2,6-dimethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]propanoic acid has a molecular weight of 348.42 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 166266155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).