3-[3-[2-(propylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

C20H26N2O4S — CID 10834261

IUPAC3-[3-[2-(propylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESCCCS(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1
InChIInChI=1S/C20H26N2O4S/c1-2-10-27(25,26)22-9-7-17-11-16(5-6-20(23)24)12-19(13-17)14-18-4-3-8-21-15-18/h3-4,8,11-13,15,22H,2,5-7,9-10,14H2,1H3,(H,23,24)
InChIKeyNEWMAOXVMHXXRT-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.56
Rot. Bonds11

About 3-[3-[2-(propylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

3-[3-[2-(propylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (PubChem CID 10834261) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-[3-[2-(propylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(propylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
PubChem CID10834261
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name3-[3-[2-(propylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESCCCS(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1
InChIInChI=1S/C20H26N2O4S/c1-2-10-27(25,26)22-9-7-17-11-16(5-6-20(23)24)12-19(13-17)14-18-4-3-8-21-15-18/h3-4,8,11-13,15,22H,2,5-7,9-10,14H2,1H3,(H,23,24)
InChIKeyNEWMAOXVMHXXRT-UHFFFAOYSA-N
XLogP2.56
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Isbogrel
CID 5284442
Cgs 22652
CID 131717
8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic Acid
CID 9803080
(Z)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 6537201
8-(4-Chloro-benzenesulfonylamino)-4-[3-(4-methyl-pyridin-3-yl)-propyl]-octanoic acid
CID 10027568
8-(4-Chloro-benzenesulfonylamino)-2,2-dimethyl-4-(3-pyridin-3-yl-propyl)-octanoic acid
CID 10050856
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10321942
4-(3-Pyridin-3-yl-propyl)-8-(toluene-4-sulfonylamino)-octanoic acid
CID 10432964
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-4-ylmethyl-phenyl}-propionic acid
CID 19711412
3-Hexenoic acid, 6-(3-pyridinyl)-6-(4-(2-(((4-(trifluoromethyl)phenyl)sulfonyl)amino)ethyl)phenyl)-
CID 6449278
8-(4-Chloro-benzenesulfonylamino)-2-(5-pyridin-3-yl-pentyl)-octanoic acid
CID 9982645
8-[[4-(Trifluoromethyl)phenyl]sulfonylamino]-4-[3-(3-pyridinyl)propyl]octanoic acid
CID 10005641

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(propylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(propylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (CID 10834261) is 3-[3-[2-(propylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(propylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(propylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is CCCS(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1.
What is the InChIKey of 3-[3-[2-(propylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is NEWMAOXVMHXXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-2-10-27(25,26)22-9-7-17-11-16(5-6-20(23)24)12-19(13-17)14-18-4-3-8-21-15-18/h3-4,8,11-13,15,22H,2,5-7,9-10,14H2,1H3,(H,23,24).
What are the key properties of 3-[3-[2-(propylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
3-[3-[2-(propylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 390.51 g/mol, XLogP of 2.56, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(propylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 10834261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).