3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoic acid

C24H23ClN2O4S — CID 10648075

IUPAC3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoic acid
SMILESC=C(c1cccnc1)c1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1
InChIInChI=1S/C24H23ClN2O4S/c1-17(20-3-2-11-26-16-20)21-14-18(4-9-24(28)29)13-19(15-21)10-12-27-32(30,31)23-7-5-22(25)6-8-23/h2-3,5-8,11,13-16,27H,1,4,9-10,12H2,(H,28,29)
InChIKeyFMMSMSALGORHKY-UHFFFAOYSA-N
MW470.98 g/mol
LogP4.33
Rot. Bonds10

About 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoic acid

3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoic acid (PubChem CID 10648075) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoic acid
PubChem CID10648075
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoic acid
SMILESC=C(c1cccnc1)c1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1
InChIInChI=1S/C24H23ClN2O4S/c1-17(20-3-2-11-26-16-20)21-14-18(4-9-24(28)29)13-19(15-21)10-12-27-32(30,31)23-7-5-22(25)6-8-23/h2-3,5-8,11,13-16,27H,1,4,9-10,12H2,(H,28,29)
InChIKeyFMMSMSALGORHKY-UHFFFAOYSA-N
XLogP4.33
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoic acid (CID 10648075) is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoic acid is C=C(c1cccnc1)c1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoic acid?
The InChIKey is FMMSMSALGORHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-17(20-3-2-11-26-16-20)21-14-18(4-9-24(28)29)13-19(15-21)10-12-27-32(30,31)23-7-5-22(25)6-8-23/h2-3,5-8,11,13-16,27H,1,4,9-10,12H2,(H,28,29).
What are the key properties of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoic acid?
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoic acid has a molecular weight of 470.98 g/mol, XLogP of 4.33, 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-(1-pyridin-3-ylethenyl)phenyl]propanoic acid is sourced from PubChem (CID 10648075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).