3-[4-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoic acid

C20H21NO5S — CID 139618961

IUPAC3-[4-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccc(C2=CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C20H21NO5S/c22-20(23)12-15-26-18-8-6-16(7-9-18)17-10-13-21(14-11-17)27(24,25)19-4-2-1-3-5-19/h1-10H,11-15H2,(H,22,23)
InChIKeyVLQCEGHXFQLQTJ-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.02
Rot. Bonds7

About 3-[4-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoic acid

3-[4-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoic acid (PubChem CID 139618961) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-[4-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoic acid
PubChem CID139618961
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name3-[4-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccc(C2=CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C20H21NO5S/c22-20(23)12-15-26-18-8-6-16(7-9-18)17-10-13-21(14-11-17)27(24,25)19-4-2-1-3-5-19/h1-10H,11-15H2,(H,22,23)
InChIKeyVLQCEGHXFQLQTJ-UHFFFAOYSA-N
XLogP3.02
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 35327621
3-(4-morpholin-4-ylsulfonylphenoxy)propanoic acid
CID 43314386
3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]propanoic acid
CID 61224448
1-(3-fluorophenyl)sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 3715757
3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853822
N,N-dimethyl-4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzenesulfonamide
CID 17421191
1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine
CID 25193145
manganese;3-phenoxypropanoic acid;zirconium
CID 175105332
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 9496030
3-[1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylmethoxypyridine
CID 175712884
N,N-dimethyl-4-phenyl-3,6-dihydro-2H-pyridine-1-sulfonamide
CID 35327619

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoic acid (CID 139618961) is 3-[4-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoic acid is O=C(O)CCOc1ccc(C2=CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 3-[4-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoic acid?
The InChIKey is VLQCEGHXFQLQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c22-20(23)12-15-26-18-8-6-16(7-9-18)17-10-13-21(14-11-17)27(24,25)19-4-2-1-3-5-19/h1-10H,11-15H2,(H,22,23).
What are the key properties of 3-[4-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoic acid?
3-[4-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoic acid has a molecular weight of 387.46 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoic acid is sourced from PubChem (CID 139618961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).