2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C25H26N2O6S — CID 2217893

IUPAC2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccccc1
InChIInChI=1S/C25H26N2O6S/c1-18-8-10-22(31-2)24(14-18)34(29,30)27(16-19-6-4-3-5-7-19)17-25(28)26-20-9-11-21-23(15-20)33-13-12-32-21/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,26,28)
InChIKeyBZEDZDVGZYOXOA-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.60
Rot. Bonds8

About 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 2217893) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID2217893
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Name2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccccc1
InChIInChI=1S/C25H26N2O6S/c1-18-8-10-22(31-2)24(14-18)34(29,30)27(16-19-6-4-3-5-7-19)17-25(28)26-20-9-11-21-23(15-20)33-13-12-32-21/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,26,28)
InChIKeyBZEDZDVGZYOXOA-UHFFFAOYSA-N
XLogP3.60
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 2217893) is 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is BZEDZDVGZYOXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-18-8-10-22(31-2)24(14-18)34(29,30)27(16-19-6-4-3-5-7-19)17-25(28)26-20-9-11-21-23(15-20)33-13-12-32-21/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,26,28).
What are the key properties of 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 482.56 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 2217893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).