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

C23H24N2O4S — CID 10764803

IUPAC3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2ccccc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C23H24N2O4S/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/h1-7,11,13-15,17,25H,8-10,12,16H2,(H,26,27)
InChIKeyITVKVHZSOCJLEY-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.21
Rot. Bonds10

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

3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (PubChem CID 10764803) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
PubChem CID10764803
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2ccccc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C23H24N2O4S/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/h1-7,11,13-15,17,25H,8-10,12,16H2,(H,26,27)
InChIKeyITVKVHZSOCJLEY-UHFFFAOYSA-N
XLogP3.21
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10789321
3-[3-[2-(1,3-dihydroisoindol-2-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711397
3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711395
3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711363
ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 10669297
4-acetyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 60729005
3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10576417
4-bromo-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 3288066
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
3-N-(2-pyridin-3-ylethyl)benzene-1,3-disulfonamide
CID 55560053
3-bromo-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 60729110
N-[2-(5-bromo-3-pyridinyl)ethyl]benzenesulfonamide
CID 90765616

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (CID 10764803) is 3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(benzenesulfonamido)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-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is ITVKVHZSOCJLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/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/h1-7,11,13-15,17,25H,8-10,12,16H2,(H,26,27).
What are the key properties of 3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 424.52 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 10764803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).