N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide

C16H15NO5S — CID 110793125

IUPACN-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15NO5S/c1-2-23(19,20)13-6-4-12(5-7-13)17-16(18)11-3-8-14-15(9-11)22-10-21-14/h3-9H,2,10H2,1H3,(H,17,18)
InChIKeyREHCTGFGZOUACW-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.46
Rot. Bonds4

About N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide

N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 110793125) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID110793125
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC NameN-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15NO5S/c1-2-23(19,20)13-6-4-12(5-7-13)17-16(18)11-3-8-14-15(9-11)22-10-21-14/h3-9H,2,10H2,1H3,(H,17,18)
InChIKeyREHCTGFGZOUACW-UHFFFAOYSA-N
XLogP2.46
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 2186552
N-(1,3-benzodioxol-5-yl)-4-(diethylsulfamoyl)benzamide
CID 2582581
N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 22299162
N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
CID 2712580
N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 19579239
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1164335
N-(1,3-benzodioxol-5-yl)-4-(methylsulfamoyl)benzamide
CID 27648630
N-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
CID 7234238
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 24699163
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-(1,3-benzodioxol-5-yl)-4-[[(2R)-butan-2-yl]sulfamoyl]benzamide
CID 9313872
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090054

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide (CID 110793125) is N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide is CCS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is REHCTGFGZOUACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-2-23(19,20)13-6-4-12(5-7-13)17-16(18)11-3-8-14-15(9-11)22-10-21-14/h3-9H,2,10H2,1H3,(H,17,18).
What are the key properties of N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 333.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110793125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).