2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide

C23H30N2O6S — CID 2446173

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H30N2O6S/c1-17(2)10-11-25(16-23(26)24-15-18-4-6-19(29-3)7-5-18)32(27,28)20-8-9-21-22(14-20)31-13-12-30-21/h4-9,14,17H,10-13,15-16H2,1-3H3,(H,24,26)
InChIKeySKLUBZJWUHCWEU-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.82
Rot. Bonds10

About 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide

2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 2446173) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID2446173
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H30N2O6S/c1-17(2)10-11-25(16-23(26)24-15-18-4-6-19(29-3)7-5-18)32(27,28)20-8-9-21-22(14-20)31-13-12-30-21/h4-9,14,17H,10-13,15-16H2,1-3H3,(H,24,26)
InChIKeySKLUBZJWUHCWEU-UHFFFAOYSA-N
XLogP2.82
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide 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 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide (CID 2446173) is 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is SKLUBZJWUHCWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-17(2)10-11-25(16-23(26)24-15-18-4-6-19(29-3)7-5-18)32(27,28)20-8-9-21-22(14-20)31-13-12-30-21/h4-9,14,17H,10-13,15-16H2,1-3H3,(H,24,26).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 462.57 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 2446173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).