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

C23H23NO4S — CID 10549479

IUPAC3-[3-[2-(benzenesulfonyl)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCS(=O)(=O)c2ccccc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C23H23NO4S/c25-23(26)9-8-18-13-19(10-12-29(27,28)22-6-2-1-3-7-22)15-21(14-18)16-20-5-4-11-24-17-20/h1-7,11,13-15,17H,8-10,12,16H2,(H,25,26)
InChIKeyHOJVQVXWXVDWQZ-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.71
Rot. Bonds9

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

3-[3-[2-(benzenesulfonyl)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (PubChem CID 10549479) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-[3-[2-(benzenesulfonyl)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(benzenesulfonyl)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
PubChem CID10549479
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name3-[3-[2-(benzenesulfonyl)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCS(=O)(=O)c2ccccc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C23H23NO4S/c25-23(26)9-8-18-13-19(10-12-29(27,28)22-6-2-1-3-7-22)15-21(14-18)16-20-5-4-11-24-17-20/h1-7,11,13-15,17H,8-10,12,16H2,(H,25,26)
InChIKeyHOJVQVXWXVDWQZ-UHFFFAOYSA-N
XLogP3.71
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.71
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-(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
3-[3-(2-Cyclohexanesulfonylamino-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10765092

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(benzenesulfonyl)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(benzenesulfonyl)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (CID 10549479) is 3-[3-[2-(benzenesulfonyl)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(benzenesulfonyl)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(benzenesulfonyl)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is O=C(O)CCc1cc(CCS(=O)(=O)c2ccccc2)cc(Cc2cccnc2)c1.
What is the InChIKey of 3-[3-[2-(benzenesulfonyl)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is HOJVQVXWXVDWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c25-23(26)9-8-18-13-19(10-12-29(27,28)22-6-2-1-3-7-22)15-21(14-18)16-20-5-4-11-24-17-20/h1-7,11,13-15,17H,8-10,12,16H2,(H,25,26).
What are the key properties of 3-[3-[2-(benzenesulfonyl)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
3-[3-[2-(benzenesulfonyl)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 409.51 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(benzenesulfonyl)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 10549479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).