2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide

C28H32N2O8S2 — CID 70281474

IUPAC2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
SMILESCCCc1cc(S(=O)(=O)NC)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H32N2O8S2/c1-5-6-20-15-23(39(32,33)29-4)12-14-24(20)38-27(21-9-13-25-26(16-21)37-17-36-25)28(31)30-40(34,35)22-10-7-19(8-11-22)18(2)3/h7-16,18,27,29H,5-6,17H2,1-4H3,(H,30,31)
InChIKeyCMTGGYYANAFMKL-UHFFFAOYSA-N
MW588.70 g/mol
LogP4.02
Rot. Bonds11

About 2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide

2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide (PubChem CID 70281474) has the molecular formula C28H32N2O8S2 and a molecular weight of 588.70 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
PubChem CID70281474
Molecular FormulaC28H32N2O8S2
Molecular Weight588.70 g/mol
Exact Mass588.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
SMILESCCCc1cc(S(=O)(=O)NC)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H32N2O8S2/c1-5-6-20-15-23(39(32,33)29-4)12-14-24(20)38-27(21-9-13-25-26(16-21)37-17-36-25)28(31)30-40(34,35)22-10-7-19(8-11-22)18(2)3/h7-16,18,27,29H,5-6,17H2,1-4H3,(H,30,31)
InChIKeyCMTGGYYANAFMKL-UHFFFAOYSA-N
XLogP4.02
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-iso-propylbenzenesulfonyl)-alpha-(4-carbomethoxy-2-n-propylphenoxy)-3,4-methylenedioxyphenylacetamide potassium salt
CID 86749852
2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 139783584
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
CID 67807485
CID 67807485
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
4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide
CID 139808627
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
dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride
CID 173331735
3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid
CID 67723017
2-(1,3-benzodioxol-5-yl)-2-(6-ethyl-3-oxo-2-oxa-6-azatricyclo[5.3.1.04,8]undeca-1(11),4,7,9-tetraen-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 70191260

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide (CID 70281474) is 2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide is CCCc1cc(S(=O)(=O)NC)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide?
The InChIKey is CMTGGYYANAFMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O8S2/c1-5-6-20-15-23(39(32,33)29-4)12-14-24(20)38-27(21-9-13-25-26(16-21)37-17-36-25)28(31)30-40(34,35)22-10-7-19(8-11-22)18(2)3/h7-16,18,27,29H,5-6,17H2,1-4H3,(H,30,31).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide?
2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide has a molecular weight of 588.70 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide is sourced from PubChem (CID 70281474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).