N-(1,3-benzodioxol-5-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide

C20H22N2O6S — CID 2946621

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C20H22N2O6S/c23-20(21-11-14-3-8-18-19(10-14)28-13-27-18)15-4-6-17(7-5-15)29(24,25)22-12-16-2-1-9-26-16/h3-8,10,16,22H,1-2,9,11-13H2,(H,21,23)
InChIKeyWKJZMURVUCJSPC-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.80
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide (PubChem CID 2946621) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
PubChem CID2946621
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C20H22N2O6S/c23-20(21-11-14-3-8-18-19(10-14)28-13-27-18)15-4-6-17(7-5-15)29(24,25)22-12-16-2-1-9-26-16/h3-8,10,16,22H,1-2,9,11-13H2,(H,21,23)
InChIKeyWKJZMURVUCJSPC-UHFFFAOYSA-N
XLogP1.80
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 1077889
N-[(3-chlorophenyl)methyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9165383
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46478512
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]-N-(pyridin-4-ylmethyl)benzamide
CID 9117546
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
CID 3311691
4-(oxolan-2-ylmethylsulfamoyl)-N-[(3-phenoxyphenyl)methyl]benzamide
CID 46468515
N-(2-acetamidoethyl)-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 41129794
N-[2-(4-fluorophenyl)ethyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9392189
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-butan-2-yl]sulfamoyl]benzamide
CID 9314645
N-cyclopropyl-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 51163666
3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]furan-2-carboxamide
CID 47058818
N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 43003903

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide (CID 2946621) is N-(1,3-benzodioxol-5-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)NCC2CCCO2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide?
The InChIKey is WKJZMURVUCJSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c23-20(21-11-14-3-8-18-19(10-14)28-13-27-18)15-4-6-17(7-5-15)29(24,25)22-12-16-2-1-9-26-16/h3-8,10,16,22H,1-2,9,11-13H2,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide has a molecular weight of 418.47 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide is sourced from PubChem (CID 2946621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).