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

C23H30N2O4S — CID 10765092

IUPAC3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)C2CCCCC2)cc(Cc2cccnc2)c1
InChIInChI=1S/C23H30N2O4S/c26-23(27)9-8-18-13-19(15-21(14-18)16-20-5-4-11-24-17-20)10-12-25-30(28,29)22-6-2-1-3-7-22/h4-5,11,13-15,17,22,25H,1-3,6-10,12,16H2,(H,26,27)
InChIKeyAEZWAALFFBECGR-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.48
Rot. Bonds10

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

3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (PubChem CID 10765092) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
PubChem CID10765092
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)C2CCCCC2)cc(Cc2cccnc2)c1
InChIInChI=1S/C23H30N2O4S/c26-23(27)9-8-18-13-19(15-21(14-18)16-20-5-4-11-24-17-20)10-12-25-30(28,29)22-6-2-1-3-7-22/h4-5,11,13-15,17,22,25H,1-3,6-10,12,16H2,(H,26,27)
InChIKeyAEZWAALFFBECGR-UHFFFAOYSA-N
XLogP3.48
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid with MolForge

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Related Compounds

Cgs 22652
CID 131717
8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic Acid
CID 9803080
6-(4-(2-((4-Chlorobenzene-1-sulfonyl)amino)ethyl)phenyl)-6-(pyridin-3-yl)hexanoic acid
CID 3077003
8-(4-Chloro-benzenesulfonylamino)-4-[3-(4-methyl-pyridin-3-yl)-propyl]-octanoic acid
CID 10027568
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
8-(4-Chloro-benzenesulfonylamino)-7-pyridin-3-yl-octanoic acid
CID 10047212
8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-yl-propyl)-octanoic acid
CID 10072583

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (CID 10765092) is 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is O=C(O)CCc1cc(CCNS(=O)(=O)C2CCCCC2)cc(Cc2cccnc2)c1.
What is the InChIKey of 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is AEZWAALFFBECGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c26-23(27)9-8-18-13-19(15-21(14-18)16-20-5-4-11-24-17-20)10-12-25-30(28,29)22-6-2-1-3-7-22/h4-5,11,13-15,17,22,25H,1-3,6-10,12,16H2,(H,26,27).
What are the key properties of 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 430.57 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(cyclohexylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 10765092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).