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

C31H32N4O8S — CID 19434568

IUPAC4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)-3-propylbenzamide
SMILESCCCc1cc(C(=O)NCc2ncon2)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H32N4O8S/c1-4-5-21-14-23(30(36)32-16-28-33-17-42-34-28)9-12-25(21)43-29(22-8-13-26-27(15-22)41-18-40-26)31(37)35-44(38,39)24-10-6-20(7-11-24)19(2)3/h6-15,17,19,29H,4-5,16,18H2,1-3H3,(H,32,36)(H,35,37)
InChIKeyWGTYLGZMGFFMPK-UHFFFAOYSA-N
MW620.68 g/mol
LogP4.43
Rot. Bonds12

About 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

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 (PubChem CID 19434568) has the molecular formula C31H32N4O8S and a molecular weight of 620.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)-3-propylbenzamide
PubChem CID19434568
Molecular FormulaC31H32N4O8S
Molecular Weight620.68 g/mol
Exact Mass620.19
IUPAC Name4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)-3-propylbenzamide
SMILESCCCc1cc(C(=O)NCc2ncon2)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H32N4O8S/c1-4-5-21-14-23(30(36)32-16-28-33-17-42-34-28)9-12-25(21)43-29(22-8-13-26-27(15-22)41-18-40-26)31(37)35-44(38,39)24-10-6-20(7-11-24)19(2)3/h6-15,17,19,29H,4-5,16,18H2,1-3H3,(H,32,36)(H,35,37)
InChIKeyWGTYLGZMGFFMPK-UHFFFAOYSA-N
XLogP4.43
TPSA158.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.68
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 70281474
2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 139783584
4-[1-(2,1,3-benzothiadiazol-5-yl)-2-[(4-tert-butylphenyl)sulfonylamino]-2-oxoethoxy]-N,N-dimethyl-3-propylbenzamide
CID 57197020
4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide
CID 139808627
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793620
dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate)
CID 158335141
dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride
CID 173331735
potassium;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-(3-propoxyphenyl)propanamide;hydride
CID 173348454
CID 67807485
CID 67807485
1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
CID 106393940
2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide
CID 160795777

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1cc(C(=O)NCc2ncon2)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is WGTYLGZMGFFMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O8S/c1-4-5-21-14-23(30(36)32-16-28-33-17-42-34-28)9-12-25(21)43-29(22-8-13-26-27(15-22)41-18-40-26)31(37)35-44(38,39)24-10-6-20(7-11-24)19(2)3/h6-15,17,19,29H,4-5,16,18H2,1-3H3,(H,32,36)(H,35,37).
What are the key properties of 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?
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 has a molecular weight of 620.68 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19434568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).