N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide

C25H26N2O7S — CID 30151119

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2ccc3c(c2)OCO3)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C25H26N2O7S/c1-31-22-12-19(25(28)26-14-18-9-10-21-24(11-18)34-16-33-21)20(13-23(22)32-2)27(35(3,29)30)15-17-7-5-4-6-8-17/h4-13H,14-16H2,1-3H3,(H,26,28)
InChIKeyARUNAXOKGXMBHQ-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.33
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide (PubChem CID 30151119) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
PubChem CID30151119
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2ccc3c(c2)OCO3)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C25H26N2O7S/c1-31-22-12-19(25(28)26-14-18-9-10-21-24(11-18)34-16-33-21)20(13-23(22)32-2)27(35(3,29)30)15-17-7-5-4-6-8-17/h4-13H,14-16H2,1-3H3,(H,26,28)
InChIKeyARUNAXOKGXMBHQ-UHFFFAOYSA-N
XLogP3.33
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-(pyridin-4-ylmethyl)benzamide
CID 30150736
2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 30150724
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzamide
CID 126307592
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 30151461
N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152134
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide
CID 43889432
N-(1,3-benzodioxol-5-yl)-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
CID 30149167
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 43889469
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(2-methoxyethyl)benzamide
CID 30151398
N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-methoxyphenyl)sulfonylmethyl]furan-2-carboxamide
CID 5307755
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 2209187

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide (CID 30151119) is N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide is COc1cc(C(=O)NCc2ccc3c(c2)OCO3)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide?
The InChIKey is ARUNAXOKGXMBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-31-22-12-19(25(28)26-14-18-9-10-21-24(11-18)34-16-33-21)20(13-23(22)32-2)27(35(3,29)30)15-17-7-5-4-6-8-17/h4-13H,14-16H2,1-3H3,(H,26,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide has a molecular weight of 498.56 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide is sourced from PubChem (CID 30151119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).