3-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonylamino)-4-methoxyphenyl]propanoic acid

C15H20N2O5S — CID 166302572

IUPAC3-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonylamino)-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)O)cc1NS(=O)(=O)N1CC=CCC1
InChIInChI=1S/C15H20N2O5S/c1-22-14-7-5-12(6-8-15(18)19)11-13(14)16-23(20,21)17-9-3-2-4-10-17/h2-3,5,7,11,16H,4,6,8-10H2,1H3,(H,18,19)
InChIKeyJLSJYWNYWCPSHJ-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.63
Rot. Bonds7

About 3-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonylamino)-4-methoxyphenyl]propanoic acid

3-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonylamino)-4-methoxyphenyl]propanoic acid (PubChem CID 166302572) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonylamino)-4-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonylamino)-4-methoxyphenyl]propanoic acid
PubChem CID166302572
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name3-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonylamino)-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)O)cc1NS(=O)(=O)N1CC=CCC1
InChIInChI=1S/C15H20N2O5S/c1-22-14-7-5-12(6-8-15(18)19)11-13(14)16-23(20,21)17-9-3-2-4-10-17/h2-3,5,7,11,16H,4,6,8-10H2,1H3,(H,18,19)
InChIKeyJLSJYWNYWCPSHJ-UHFFFAOYSA-N
XLogP1.63
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[3-(furan-3-ylsulfonylamino)-4-methoxyphenyl]propanoic acid
CID 136541728
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methoxyphenyl]methyl]ethanamine
CID 114414047
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117417024
3-[4-methoxy-3-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117473467
3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid
CID 115339542
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
CID 20990596
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid
CID 22681315
N-[4-(aminomethyl)-2-methoxyphenyl]pyrrolidine-1-sulfonamide
CID 104847754
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(4-methylphenyl)propanamide
CID 24555023
N-(5-bromo-2-methoxyphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 60540334

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonylamino)-4-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonylamino)-4-methoxyphenyl]propanoic acid (CID 166302572) is 3-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonylamino)-4-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonylamino)-4-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonylamino)-4-methoxyphenyl]propanoic acid is COc1ccc(CCC(=O)O)cc1NS(=O)(=O)N1CC=CCC1.
What is the InChIKey of 3-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonylamino)-4-methoxyphenyl]propanoic acid?
The InChIKey is JLSJYWNYWCPSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-22-14-7-5-12(6-8-15(18)19)11-13(14)16-23(20,21)17-9-3-2-4-10-17/h2-3,5,7,11,16H,4,6,8-10H2,1H3,(H,18,19).
What are the key properties of 3-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonylamino)-4-methoxyphenyl]propanoic acid?
3-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonylamino)-4-methoxyphenyl]propanoic acid has a molecular weight of 340.40 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonylamino)-4-methoxyphenyl]propanoic acid is sourced from PubChem (CID 166302572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).