N-[4-[2-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide

C25H28N2O6S2 — CID 10951394

IUPACN-[4-[2-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(CCN(Cc2ccccc2)Cc2ccc3c(c2)OCO3)cc1)S(C)(=O)=O
InChIInChI=1S/C25H28N2O6S2/c1-34(28,29)27(35(2,30)31)23-11-8-20(9-12-23)14-15-26(17-21-6-4-3-5-7-21)18-22-10-13-24-25(16-22)33-19-32-24/h3-13,16H,14-15,17-19H2,1-2H3
InChIKeyVJUMHZNLYZLHJT-UHFFFAOYSA-N
MW516.64 g/mol
LogP3.39
Rot. Bonds10

About N-[4-[2-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide

N-[4-[2-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 10951394) has the molecular formula C25H28N2O6S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is N-[4-[2-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID10951394
Molecular FormulaC25H28N2O6S2
Molecular Weight516.64 g/mol
Exact Mass516.14
IUPAC NameN-[4-[2-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(CCN(Cc2ccccc2)Cc2ccc3c(c2)OCO3)cc1)S(C)(=O)=O
InChIInChI=1S/C25H28N2O6S2/c1-34(28,29)27(35(2,30)31)23-11-8-20(9-12-23)14-15-26(17-21-6-4-3-5-7-21)18-22-10-13-24-25(16-22)33-19-32-24/h3-13,16H,14-15,17-19H2,1-2H3
InChIKeyVJUMHZNLYZLHJT-UHFFFAOYSA-N
XLogP3.39
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-[2-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide (CID 10951394) is N-[4-[2-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-[2-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-[2-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(c1ccc(CCN(Cc2ccccc2)Cc2ccc3c(c2)OCO3)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[2-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is VJUMHZNLYZLHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6S2/c1-34(28,29)27(35(2,30)31)23-11-8-20(9-12-23)14-15-26(17-21-6-4-3-5-7-21)18-22-10-13-24-25(16-22)33-19-32-24/h3-13,16H,14-15,17-19H2,1-2H3.
What are the key properties of N-[4-[2-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide?
N-[4-[2-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 516.64 g/mol, XLogP of 3.39, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 10951394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).