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

C29H26N2O7S — CID 70191260

IUPAC2-(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
SMILESCCn1c(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2c3ccc(cc31)OC2=O
InChIInChI=1S/C29H26N2O7S/c1-4-31-22-14-19-8-11-21(22)26(29(33)38-19)27(31)25(18-7-12-23-24(13-18)37-15-36-23)28(32)30-39(34,35)20-9-5-17(6-10-20)16(2)3/h5-14,16,25H,4,15H2,1-3H3,(H,30,32)
InChIKeyQEMTWTBDHATUDN-UHFFFAOYSA-N
MW546.60 g/mol
LogP4.68
Rot. Bonds7

About 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

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 (PubChem CID 70191260) has the molecular formula C29H26N2O7S and a molecular weight of 546.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID70191260
Molecular FormulaC29H26N2O7S
Molecular Weight546.60 g/mol
Exact Mass546.15
IUPAC Name2-(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
SMILESCCn1c(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2c3ccc(cc31)OC2=O
InChIInChI=1S/C29H26N2O7S/c1-4-31-22-14-19-8-11-21(22)26(29(33)38-19)27(31)25(18-7-12-23-24(13-18)37-15-36-23)28(32)30-39(34,35)20-9-5-17(6-10-20)16(2)3/h5-14,16,25H,4,15H2,1-3H3,(H,30,32)
InChIKeyQEMTWTBDHATUDN-UHFFFAOYSA-N
XLogP4.68
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

CID 67807485
CID 67807485
2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 70281474
potassium;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-(3-propoxyphenyl)propanamide;hydride
CID 173348454
3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid
CID 67723017
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
2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 139783584
dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate)
CID 158335141
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethylbenzenesulfonamide
CID 27516973
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2c3ccc(cc31)OC2=O.
What is the InChIKey of 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?
The InChIKey is QEMTWTBDHATUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O7S/c1-4-31-22-14-19-8-11-21(22)26(29(33)38-19)27(31)25(18-7-12-23-24(13-18)37-15-36-23)28(32)30-39(34,35)20-9-5-17(6-10-20)16(2)3/h5-14,16,25H,4,15H2,1-3H3,(H,30,32).
What are the key properties of 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?
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 has a molecular weight of 546.60 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70191260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).