N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide

C18H20N2O5S — CID 2186552

IUPACN-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H20N2O5S/c1-2-3-10-19-26(22,23)15-7-5-14(6-8-15)20-18(21)13-4-9-16-17(11-13)25-12-24-16/h4-9,11,19H,2-3,10,12H2,1H3,(H,20,21)
InChIKeyHOBNGDSFJAEAPA-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.75
Rot. Bonds7

About N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 2186552) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID2186552
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC NameN-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H20N2O5S/c1-2-3-10-19-26(22,23)15-7-5-14(6-8-15)20-18(21)13-4-9-16-17(11-13)25-12-24-16/h4-9,11,19H,2-3,10,12H2,1H3,(H,20,21)
InChIKeyHOBNGDSFJAEAPA-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

N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 110793125
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide
CID 2188993
4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide
CID 109058656
3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide
CID 3429739
N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 19579239
N-(1,3-benzodioxol-5-yl)-4-(prop-2-enylsulfamoyl)benzamide
CID 19258065
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1164335
N-(1,3-benzodioxol-5-yl)-4-(methylsulfamoyl)benzamide
CID 27648630
4-(butylsulfamoyl)-N-(4-cyanophenyl)benzamide
CID 109058795
N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 5052998
N-(1,3-benzodioxol-5-yl)-4-[[(2R)-butan-2-yl]sulfamoyl]benzamide
CID 9313872
N-[2-(benzenesulfonamido)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108574611

Frequently Asked Questions

What is the IUPAC name of N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 2186552) is N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide is CCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HOBNGDSFJAEAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-2-3-10-19-26(22,23)15-7-5-14(6-8-15)20-18(21)13-4-9-16-17(11-13)25-12-24-16/h4-9,11,19H,2-3,10,12H2,1H3,(H,20,21).
What are the key properties of N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide 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 N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2186552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).