3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-4-ylmethyl)phenyl]propanoic acid

C23H23ClN2O4S — CID 19711412

IUPAC3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-4-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccncc2)c1
InChIInChI=1S/C23H23ClN2O4S/c24-21-2-4-22(5-3-21)31(29,30)26-12-9-19-14-18(1-6-23(27)28)15-20(16-19)13-17-7-10-25-11-8-17/h2-5,7-8,10-11,14-16,26H,1,6,9,12-13H2,(H,27,28)
InChIKeyIZHQWOYBPUZTDX-UHFFFAOYSA-N
MW458.97 g/mol
LogP3.86
Rot. Bonds10

About 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-4-ylmethyl)phenyl]propanoic acid

3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-4-ylmethyl)phenyl]propanoic acid (PubChem CID 19711412) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-4-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-4-ylmethyl)phenyl]propanoic acid
PubChem CID19711412
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-4-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccncc2)c1
InChIInChI=1S/C23H23ClN2O4S/c24-21-2-4-22(5-3-21)31(29,30)26-12-9-19-14-18(1-6-23(27)28)15-20(16-19)13-17-7-10-25-11-8-17/h2-5,7-8,10-11,14-16,26H,1,6,9,12-13H2,(H,27,28)
InChIKeyIZHQWOYBPUZTDX-UHFFFAOYSA-N
XLogP3.86
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Cgs 22652
CID 131717
Samixogrel
CID 6436053
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
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
[5-(4-Chloro-benzenesulfonylamino)-1-(3-pyridin-3-yl-propyl)-pentylsulfanyl]-acetic acid
CID 11754506
3-[6-(4-Chloro-benzenesulfonylamino)-3-pyridin-3-ylmethyl-5,6,7,8-tetrahydro-naphthalen-1-yl]-propionic acid
CID 19003197
potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate
CID 23673433
3-Hexenoic acid, 6-(3-pyridinyl)-6-(4-(2-(((4-(trifluoromethyl)phenyl)sulfonyl)amino)ethyl)phenyl)-
CID 6449278

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-4-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-4-ylmethyl)phenyl]propanoic acid (CID 19711412) is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-4-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-4-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-4-ylmethyl)phenyl]propanoic acid is O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccncc2)c1.
What is the InChIKey of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-4-ylmethyl)phenyl]propanoic acid?
The InChIKey is IZHQWOYBPUZTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c24-21-2-4-22(5-3-21)31(29,30)26-12-9-19-14-18(1-6-23(27)28)15-20(16-19)13-17-7-10-25-11-8-17/h2-5,7-8,10-11,14-16,26H,1,6,9,12-13H2,(H,27,28).
What are the key properties of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-4-ylmethyl)phenyl]propanoic acid?
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-4-ylmethyl)phenyl]propanoic acid has a molecular weight of 458.97 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(pyridin-4-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 19711412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).