3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide

C24H24N2O6S — CID 42575917

IUPAC3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide
SMILESCc1cccc(OCCCNC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)c1
InChIInChI=1S/C24H24N2O6S/c1-17-5-2-7-20(13-17)30-12-4-11-25-24(27)18-6-3-8-21(14-18)33(28,29)26-19-9-10-22-23(15-19)32-16-31-22/h2-3,5-10,13-15,26H,4,11-12,16H2,1H3,(H,25,27)
InChIKeyXGIHPCVCJHLYHH-UHFFFAOYSA-N
MW468.53 g/mol
LogP3.72
Rot. Bonds9

About 3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide

3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide (PubChem CID 42575917) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide
PubChem CID42575917
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide
SMILESCc1cccc(OCCCNC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)c1
InChIInChI=1S/C24H24N2O6S/c1-17-5-2-7-20(13-17)30-12-4-11-25-24(27)18-6-3-8-21(14-18)33(28,29)26-19-9-10-22-23(15-19)32-16-31-22/h2-3,5-10,13-15,26H,4,11-12,16H2,1H3,(H,25,27)
InChIKeyXGIHPCVCJHLYHH-UHFFFAOYSA-N
XLogP3.72
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9163346
3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 9224817
N-(3-ethoxypropyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 26776167
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 27761325
4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide
CID 109058656
3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[3-(trifluoromethyl)cyclohexyl]benzamide
CID 42936334
3-[(4-methoxyphenyl)sulfamoyl]-N-(3-methoxypropyl)benzamide
CID 26593268
3-(1,3-benzodioxol-5-ylsulfamoyl)-N-butyl-N-methylbenzamide
CID 32904387
N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 27658939
N-(2-benzamidoethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 38202600
3-(dimethylsulfamoyl)-N-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]benzamide
CID 24552788
N-(4-methylpentyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 32628667

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide (CID 42575917) is 3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide is Cc1cccc(OCCCNC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide?
The InChIKey is XGIHPCVCJHLYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-17-5-2-7-20(13-17)30-12-4-11-25-24(27)18-6-3-8-21(14-18)33(28,29)26-19-9-10-22-23(15-19)32-16-31-22/h2-3,5-10,13-15,26H,4,11-12,16H2,1H3,(H,25,27).
What are the key properties of 3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide?
3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide has a molecular weight of 468.53 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide is sourced from PubChem (CID 42575917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).