3-[3-[3-(benzenesulfonyl)propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

C24H25NO4S — CID 11796543

IUPAC3-[3-[3-(benzenesulfonyl)propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCCS(=O)(=O)c2ccccc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C24H25NO4S/c26-24(27)11-10-20-14-19(15-22(16-20)17-21-6-4-12-25-18-21)7-5-13-30(28,29)23-8-2-1-3-9-23/h1-4,6,8-9,12,14-16,18H,5,7,10-11,13,17H2,(H,26,27)
InChIKeyPMUJFGJBZSERNP-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.10
Rot. Bonds10

About 3-[3-[3-(benzenesulfonyl)propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

3-[3-[3-(benzenesulfonyl)propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (PubChem CID 11796543) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is 3-[3-[3-(benzenesulfonyl)propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(benzenesulfonyl)propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
PubChem CID11796543
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name3-[3-[3-(benzenesulfonyl)propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCCS(=O)(=O)c2ccccc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C24H25NO4S/c26-24(27)11-10-20-14-19(15-22(16-20)17-21-6-4-12-25-18-21)7-5-13-30(28,29)23-8-2-1-3-9-23/h1-4,6,8-9,12,14-16,18H,5,7,10-11,13,17H2,(H,26,27)
InChIKeyPMUJFGJBZSERNP-UHFFFAOYSA-N
XLogP4.10
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic Acid
CID 9803080
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-{3'-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-3-yl}-propionic acid
CID 10367597
8-(4-Methanesulfonyl-benzenesulfonylamino)-4-(3-pyridin-3-yl-propyl)-octanoic acid
CID 10391135
3-[3-(2-Benzenesulfonyl-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10549479
3-[3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-(1-pyridin-3-yl-vinyl)-phenyl]-propionic acid
CID 10648075
3-{3-[2-(2,2-Dimethyl-propane-1-sulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10669723
3-{3-Pyridin-3-ylmethyl-5-[2-(toluene-4-sulfonylamino)-ethyl]-phenyl}-propionic acid
CID 10670672
3-{3-[2-(4-Bromo-benzenesulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10744075
3-[3-(2-Benzenesulfonylamino-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10764803

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(benzenesulfonyl)propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[3-(benzenesulfonyl)propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (CID 11796543) is 3-[3-[3-(benzenesulfonyl)propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-(benzenesulfonyl)propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-(benzenesulfonyl)propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is O=C(O)CCc1cc(CCCS(=O)(=O)c2ccccc2)cc(Cc2cccnc2)c1.
What is the InChIKey of 3-[3-[3-(benzenesulfonyl)propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is PMUJFGJBZSERNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c26-24(27)11-10-20-14-19(15-22(16-20)17-21-6-4-12-25-18-21)7-5-13-30(28,29)23-8-2-1-3-9-23/h1-4,6,8-9,12,14-16,18H,5,7,10-11,13,17H2,(H,26,27).
What are the key properties of 3-[3-[3-(benzenesulfonyl)propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
3-[3-[3-(benzenesulfonyl)propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 423.53 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(benzenesulfonyl)propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 11796543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).