4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide

C18H20N2O5S — CID 109058656

IUPAC4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H20N2O5S/c1-2-3-10-19-18(21)13-4-7-15(8-5-13)26(22,23)20-14-6-9-16-17(11-14)25-12-24-16/h4-9,11,20H,2-3,10,12H2,1H3,(H,19,21)
InChIKeyLGRPWLCGHIUZJA-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.75
Rot. Bonds7

About 4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide

4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide (PubChem CID 109058656) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide
PubChem CID109058656
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H20N2O5S/c1-2-3-10-19-18(21)13-4-7-15(8-5-13)26(22,23)20-14-6-9-16-17(11-14)25-12-24-16/h4-9,11,20H,2-3,10,12H2,1H3,(H,19,21)
InChIKeyLGRPWLCGHIUZJA-UHFFFAOYSA-N
XLogP2.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204
N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 2186552
N-butyl-4-[(4-ethylphenyl)sulfamoyl]benzamide
CID 109058620
N-butyl-4-(phenylsulfamoyl)benzamide
CID 18106255
3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9163346
3-(1,3-benzodioxol-5-ylsulfamoyl)-N-butyl-N-methylbenzamide
CID 32904387
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-N-prop-2-enylbenzamide
CID 109058526
N-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3861859
4-[(3-methylphenyl)sulfamoyl]-N-pentylbenzamide
CID 109061330
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
3-(1,3-benzodioxol-5-ylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide
CID 42575917

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide (CID 109058656) is 4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide is CCCCNC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide?
The InChIKey is LGRPWLCGHIUZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-2-3-10-19-18(21)13-4-7-15(8-5-13)26(22,23)20-14-6-9-16-17(11-14)25-12-24-16/h4-9,11,20H,2-3,10,12H2,1H3,(H,19,21).
What are the key properties of 4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide?
4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide has a molecular weight of 376.43 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide is sourced from PubChem (CID 109058656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).