N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide

C25H26N2O6S — CID 56967399

About N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 56967399) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 56967399
• Molecular Formula: C25H26N2O6S
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.15
• IUPAC Name: N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1ccc(C)c(COc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2N(C)S(C)(=O)=O)c1
• InChI: InChI=1S/C25H26N2O6S/c1-16-5-6-17(2)19(11-16)14-31-23-13-20(8-9-21(23)27(3)34(4,29)30)26-25(28)18-7-10-22-24(12-18)33-15-32-22/h5-13H,14-15H2,1-4H3,(H,26,28)
• InChIKey: NNVDIXHOVATNMH-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide (CID 56967399) is N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(C)c(COc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2N(C)S(C)(=O)=O)c1.

What is the InChIKey of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is NNVDIXHOVATNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-16-5-6-17(2)19(11-16)14-31-23-13-20(8-9-21(23)27(3)34(4,29)30)26-25(28)18-7-10-22-24(12-18)33-15-32-22/h5-13H,14-15H2,1-4H3,(H,26,28).

What are the key properties of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?

N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 56967399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).