N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide

C20H22N2O6S — CID 1081048

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H22N2O6S/c1-14-2-4-16(11-19(14)29(24,25)22-6-8-26-9-7-22)20(23)21-12-15-3-5-17-18(10-15)28-13-27-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,21,23)
InChIKeyLGCFSBYBUPLUEY-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.67
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 1081048) 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-methyl-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
PubChem CID1081048
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H22N2O6S/c1-14-2-4-16(11-19(14)29(24,25)22-6-8-26-9-7-22)20(23)21-12-15-3-5-17-18(10-15)28-13-27-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,21,23)
InChIKeyLGCFSBYBUPLUEY-UHFFFAOYSA-N
XLogP1.67
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide (CID 1081048) is N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide is Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is LGCFSBYBUPLUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-14-2-4-16(11-19(14)29(24,25)22-6-8-26-9-7-22)20(23)21-12-15-3-5-17-18(10-15)28-13-27-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 418.47 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 1081048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).