dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate)

C52H48K2N2O14S2 — CID 158335141

IUPACdipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate)
SMILESCCCc1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(C(=O)[O-])cc2)c2ccc3c(c2)OCO3)cc1.CCCc1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(C(=O)[O-])cc2)c2ccc3c(c2)OCO3)cc1.[K+].[K+]
InChIInChI=1S/2C26H25NO7S.2K/c2*1-2-3-17-6-11-21(12-7-17)35(31,32)27-25(28)22(14-18-4-8-19(9-5-18)26(29)30)20-10-13-23-24(15-20)34-16-33-23;;/h2*4-13,15,22H,2-3,14,16H2,1H3,(H,27,28)(H,29,30);;/q;;2*+1/p-2
InChIKeyFOEJSUILTJPIRB-UHFFFAOYSA-L
MW1067.29 g/mol
LogP-0.87
Rot. Bonds18

About dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate)

dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate) (PubChem CID 158335141) has the molecular formula C52H48K2N2O14S2 and a molecular weight of 1067.29 g/mol. Its IUPAC name is dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate).

Molecular Properties

Compound Namedipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate)
PubChem CID158335141
Molecular FormulaC52H48K2N2O14S2
Molecular Weight1067.29 g/mol
Exact Mass1066.18
IUPAC Namedipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate)
SMILESCCCc1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(C(=O)[O-])cc2)c2ccc3c(c2)OCO3)cc1.CCCc1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(C(=O)[O-])cc2)c2ccc3c(c2)OCO3)cc1.[K+].[K+]
InChIInChI=1S/2C26H25NO7S.2K/c2*1-2-3-17-6-11-21(12-7-17)35(31,32)27-25(28)22(14-18-4-8-19(9-5-18)26(29)30)20-10-13-23-24(15-20)34-16-33-23;;/h2*4-13,15,22H,2-3,14,16H2,1H3,(H,27,28)(H,29,30);;/q;;2*+1/p-2
InChIKeyFOEJSUILTJPIRB-UHFFFAOYSA-L
XLogP-0.87
TPSA243.66 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.29
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate) with MolForge

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Related Compounds

dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride
CID 173331735
2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 67735366
2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide
CID 160795777
2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid
CID 160832583
3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid
CID 67723017
potassium;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-(3-propoxyphenyl)propanamide;hydride
CID 173348454
CID 67807485
CID 67807485
N-(4-iso-propylbenzenesulfonyl)-alpha-(4-carbomethoxy-2-n-propylphenoxy)-3,4-methylenedioxyphenylacetamide potassium salt
CID 86749852
2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 83954111
2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 70281474
2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid
CID 70294927
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethylbenzenesulfonamide
CID 27516973

Frequently Asked Questions

What is the IUPAC name of dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate)?
The IUPAC name of dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate) (CID 158335141) is dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate).
What is the SMILES notation for dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate)?
The canonical SMILES for dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate) is CCCc1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(C(=O)[O-])cc2)c2ccc3c(c2)OCO3)cc1.CCCc1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(C(=O)[O-])cc2)c2ccc3c(c2)OCO3)cc1.[K+].[K+].
What is the InChIKey of dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate)?
The InChIKey is FOEJSUILTJPIRB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H25NO7S.2K/c2*1-2-3-17-6-11-21(12-7-17)35(31,32)27-25(28)22(14-18-4-8-19(9-5-18)26(29)30)20-10-13-23-24(15-20)34-16-33-23;;/h2*4-13,15,22H,2-3,14,16H2,1H3,(H,27,28)(H,29,30);;/q;;2*+1/p-2.
What are the key properties of dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate)?
dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate) has a molecular weight of 1067.29 g/mol, XLogP of -0.87, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate) is sourced from PubChem (CID 158335141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).