potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate

C22H26ClKN2O4S — CID 23673433

IUPACpotassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate
SMILESO=C([O-])CCC(C/C=C/c1cccnc1)CCCCNS(=O)(=O)c1ccc(Cl)cc1.[K+]
InChIInChI=1S/C22H27ClN2O4S.K/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19;/h3-4,7-8,10-13,15,17-18,25H,1-2,5-6,9,14,16H2,(H,26,27);/q;+1/p-1/b7-3+;
InChIKeyCBWZRTNRMCUSKC-CDQVLDCRSA-M
MW489.08 g/mol
LogP0.44
Rot. Bonds13

About potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate

potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate (PubChem CID 23673433) has the molecular formula C22H26ClKN2O4S and a molecular weight of 489.08 g/mol. Its IUPAC name is potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate.

Molecular Properties

Compound Namepotassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate
PubChem CID23673433
Molecular FormulaC22H26ClKN2O4S
Molecular Weight489.08 g/mol
Exact Mass488.09
IUPAC Namepotassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate
SMILESO=C([O-])CCC(C/C=C/c1cccnc1)CCCCNS(=O)(=O)c1ccc(Cl)cc1.[K+]
InChIInChI=1S/C22H27ClN2O4S.K/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19;/h3-4,7-8,10-13,15,17-18,25H,1-2,5-6,9,14,16H2,(H,26,27);/q;+1/p-1/b7-3+;
InChIKeyCBWZRTNRMCUSKC-CDQVLDCRSA-M
XLogP0.44
TPSA99.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.08
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate?
The IUPAC name of potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate (CID 23673433) is potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate.
What is the SMILES notation for potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate?
The canonical SMILES for potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate is O=C([O-])CCC(C/C=C/c1cccnc1)CCCCNS(=O)(=O)c1ccc(Cl)cc1.[K+].
What is the InChIKey of potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate?
The InChIKey is CBWZRTNRMCUSKC-CDQVLDCRSA-M. The full InChI is InChI=1S/C22H27ClN2O4S.K/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19;/h3-4,7-8,10-13,15,17-18,25H,1-2,5-6,9,14,16H2,(H,26,27);/q;+1/p-1/b7-3+;.
What are the key properties of potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate?
potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate has a molecular weight of 489.08 g/mol, XLogP of 0.44, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate is sourced from PubChem (CID 23673433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).