N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-sulfamoylbenzamide

C16H16N2O5S — CID 110678052

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-sulfamoylbenzamide
SMILESCc1cc(C(=O)NCc2ccc3c(c2)OCO3)cc(S(N)(=O)=O)c1
InChIInChI=1S/C16H16N2O5S/c1-10-4-12(7-13(5-10)24(17,20)21)16(19)18-8-11-2-3-14-15(6-11)23-9-22-14/h2-7H,8-9H2,1H3,(H,18,19)(H2,17,20,21)
InChIKeyXJQVFZQMMDDRDT-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.30
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-sulfamoylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-sulfamoylbenzamide (PubChem CID 110678052) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-sulfamoylbenzamide
PubChem CID110678052
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-sulfamoylbenzamide
SMILESCc1cc(C(=O)NCc2ccc3c(c2)OCO3)cc(S(N)(=O)=O)c1
InChIInChI=1S/C16H16N2O5S/c1-10-4-12(7-13(5-10)24(17,20)21)16(19)18-8-11-2-3-14-15(6-11)23-9-22-14/h2-7H,8-9H2,1H3,(H,18,19)(H2,17,20,21)
InChIKeyXJQVFZQMMDDRDT-UHFFFAOYSA-N
XLogP1.30
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 110767399
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-sulfamoylbenzamide
CID 9314668
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-(1,3-benzodioxol-5-ylmethyl)-3-(diethylsulfamoyl)benzamide
CID 2082413
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-sulfamoylphenyl)propanamide
CID 24539703
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 2209187
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-butan-2-yl]sulfamoyl]benzamide
CID 9314645

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-sulfamoylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-sulfamoylbenzamide (CID 110678052) is N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-sulfamoylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-sulfamoylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-sulfamoylbenzamide is Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)cc(S(N)(=O)=O)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-sulfamoylbenzamide?
The InChIKey is XJQVFZQMMDDRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-10-4-12(7-13(5-10)24(17,20)21)16(19)18-8-11-2-3-14-15(6-11)23-9-22-14/h2-7H,8-9H2,1H3,(H,18,19)(H2,17,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-sulfamoylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-sulfamoylbenzamide has a molecular weight of 348.38 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-sulfamoylbenzamide is sourced from PubChem (CID 110678052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).