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

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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
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-4-ylmethyl-phenyl}-propionic acid
CID 19711412
4-chloro-N-[8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)ethyl]octyl]benzenesulfonamide
CID 14986690

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).