N-(4-iso-propylbenzenesulfonyl)-alpha-(4-carbomethoxy-2-n-propylphenoxy)-3,4-methylenedioxyphenylacetamide potassium salt

C29H31KNO8S — CID 86749852

IUPAC—
SMILESCCCc1cc(C(=O)OC)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2.[K]
InChIInChI=1S/C29H31NO8S.K/c1-5-6-20-15-22(29(32)35-4)10-13-24(20)38-27(21-9-14-25-26(16-21)37-17-36-25)28(31)30-39(33,34)23-11-7-19(8-12-23)18(2)3;/h7-16,18,27H,5-6,17H2,1-4H3,(H,30,31);
InChIKeyOVWZOBNBIBINGV-UHFFFAOYSA-N
MW592.73 g/mol
LogP4.52
Rot. Bonds10

About N-(4-iso-propylbenzenesulfonyl)-alpha-(4-carbomethoxy-2-n-propylphenoxy)-3,4-methylenedioxyphenylacetamide potassium salt

N-(4-iso-propylbenzenesulfonyl)-alpha-(4-carbomethoxy-2-n-propylphenoxy)-3,4-methylenedioxyphenylacetamide potassium salt (PubChem CID 86749852) has the molecular formula C29H31KNO8S and a molecular weight of 592.73 g/mol.

Molecular Properties

Compound NameN-(4-iso-propylbenzenesulfonyl)-alpha-(4-carbomethoxy-2-n-propylphenoxy)-3,4-methylenedioxyphenylacetamide potassium salt
PubChem CID86749852
Molecular FormulaC29H31KNO8S
Molecular Weight592.73 g/mol
Exact Mass592.14
IUPAC Name—
SMILESCCCc1cc(C(=O)OC)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2.[K]
InChIInChI=1S/C29H31NO8S.K/c1-5-6-20-15-22(29(32)35-4)10-13-24(20)38-27(21-9-14-25-26(16-21)37-17-36-25)28(31)30-39(33,34)23-11-7-19(8-12-23)18(2)3;/h7-16,18,27H,5-6,17H2,1-4H3,(H,30,31);
InChIKeyOVWZOBNBIBINGV-UHFFFAOYSA-N
XLogP4.52
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.73
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 70281474
4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)-3-propylbenzamide
CID 19434568
2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 139783584
CID 67807485
CID 67807485
dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate)
CID 158335141
4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide
CID 139808627
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)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide
CID 160795777
potassium;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-(3-propoxyphenyl)propanamide;hydride
CID 173348454
2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 67735366
3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid
CID 67723017
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethylbenzenesulfonamide
CID 27516973

Frequently Asked Questions

What is the IUPAC name of N-(4-iso-propylbenzenesulfonyl)-alpha-(4-carbomethoxy-2-n-propylphenoxy)-3,4-methylenedioxyphenylacetamide potassium salt?
The IUPAC name of N-(4-iso-propylbenzenesulfonyl)-alpha-(4-carbomethoxy-2-n-propylphenoxy)-3,4-methylenedioxyphenylacetamide potassium salt (CID 86749852) is not available.
What is the SMILES notation for N-(4-iso-propylbenzenesulfonyl)-alpha-(4-carbomethoxy-2-n-propylphenoxy)-3,4-methylenedioxyphenylacetamide potassium salt?
The canonical SMILES for N-(4-iso-propylbenzenesulfonyl)-alpha-(4-carbomethoxy-2-n-propylphenoxy)-3,4-methylenedioxyphenylacetamide potassium salt is CCCc1cc(C(=O)OC)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2.[K].
What is the InChIKey of N-(4-iso-propylbenzenesulfonyl)-alpha-(4-carbomethoxy-2-n-propylphenoxy)-3,4-methylenedioxyphenylacetamide potassium salt?
The InChIKey is OVWZOBNBIBINGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO8S.K/c1-5-6-20-15-22(29(32)35-4)10-13-24(20)38-27(21-9-14-25-26(16-21)37-17-36-25)28(31)30-39(33,34)23-11-7-19(8-12-23)18(2)3;/h7-16,18,27H,5-6,17H2,1-4H3,(H,30,31);.
What are the key properties of N-(4-iso-propylbenzenesulfonyl)-alpha-(4-carbomethoxy-2-n-propylphenoxy)-3,4-methylenedioxyphenylacetamide potassium salt?
N-(4-iso-propylbenzenesulfonyl)-alpha-(4-carbomethoxy-2-n-propylphenoxy)-3,4-methylenedioxyphenylacetamide potassium salt has a molecular weight of 592.73 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iso-propylbenzenesulfonyl)-alpha-(4-carbomethoxy-2-n-propylphenoxy)-3,4-methylenedioxyphenylacetamide potassium salt is sourced from PubChem (CID 86749852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).