dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride

C26H27K2NO7S — CID 173331735

IUPACdipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride
SMILESCCCc1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(C(=O)O)cc2)c2ccc3c(c2)OCO3)cc1.[H-].[H-].[K+].[K+]
InChIInChI=1S/C26H25NO7S.2K.2H/c1-2-3-17-6-11-21(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;;;;/h4-13,15,22H,2-3,14,16H2,1H3,(H,27,28)(H,29,30);;;;/q;2*+1;2*-1
InChIKeyUPFLKEXWYNHGAC-UHFFFAOYSA-N
MW575.77 g/mol
LogP-1.87
Rot. Bonds9

About dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride

dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride (PubChem CID 173331735) has the molecular formula C26H27K2NO7S and a molecular weight of 575.77 g/mol. Its IUPAC name is dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride.

Molecular Properties

Compound Namedipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride
PubChem CID173331735
Molecular FormulaC26H27K2NO7S
Molecular Weight575.77 g/mol
Exact Mass575.08
IUPAC Namedipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride
SMILESCCCc1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(C(=O)O)cc2)c2ccc3c(c2)OCO3)cc1.[H-].[H-].[K+].[K+]
InChIInChI=1S/C26H25NO7S.2K.2H/c1-2-3-17-6-11-21(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;;;;/h4-13,15,22H,2-3,14,16H2,1H3,(H,27,28)(H,29,30);;;;/q;2*+1;2*-1
InChIKeyUPFLKEXWYNHGAC-UHFFFAOYSA-N
XLogP-1.87
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.77
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride with MolForge

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Related Compounds

dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate)
CID 158335141
2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 67735366
2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid
CID 160832583
2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide
CID 160795777
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
2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 83954111
4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid
CID 54143541
2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid
CID 82140112
N-(4-iso-propylbenzenesulfonyl)-alpha-(4-carbomethoxy-2-n-propylphenoxy)-3,4-methylenedioxyphenylacetamide potassium salt
CID 86749852
2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid
CID 70294927

Frequently Asked Questions

What is the IUPAC name of dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride?
The IUPAC name of dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride (CID 173331735) is dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride.
What is the SMILES notation for dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride?
The canonical SMILES for dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride is CCCc1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(C(=O)O)cc2)c2ccc3c(c2)OCO3)cc1.[H-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride?
The InChIKey is UPFLKEXWYNHGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO7S.2K.2H/c1-2-3-17-6-11-21(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;;;;/h4-13,15,22H,2-3,14,16H2,1H3,(H,27,28)(H,29,30);;;;/q;2*+1;2*-1.
What are the key properties of dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride?
dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride has a molecular weight of 575.77 g/mol, XLogP of -1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride is sourced from PubChem (CID 173331735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).