N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide

C21H22N2O8S — CID 43046659

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CN(C)S(=O)(=O)c1ccc3c(c1)OCCCO3)OCO2
InChIInChI=1S/C21H22N2O8S/c1-13(24)15-9-19-20(31-12-30-19)10-16(15)22-21(25)11-23(2)32(26,27)14-4-5-17-18(8-14)29-7-3-6-28-17/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H,22,25)
InChIKeyWLUPTDYNZKFLLE-UHFFFAOYSA-N
MW462.48 g/mol
LogP2.04
Rot. Bonds6

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide (PubChem CID 43046659) has the molecular formula C21H22N2O8S and a molecular weight of 462.48 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
PubChem CID43046659
Molecular FormulaC21H22N2O8S
Molecular Weight462.48 g/mol
Exact Mass462.11
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CN(C)S(=O)(=O)c1ccc3c(c1)OCCCO3)OCO2
InChIInChI=1S/C21H22N2O8S/c1-13(24)15-9-19-20(31-12-30-19)10-16(15)22-21(25)11-23(2)32(26,27)14-4-5-17-18(8-14)29-7-3-6-28-17/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H,22,25)
InChIKeyWLUPTDYNZKFLLE-UHFFFAOYSA-N
XLogP2.04
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(2-methylphenyl)acetamide
CID 24650475
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-propan-2-ylacetamide
CID 8815778
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 24650822
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-methoxyacetamide
CID 30797016
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide
CID 24650732
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 43046506
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]acetamide
CID 24581721
N-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
CID 24650458
N-methyl-N-[2-[2-(2-methylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 24650680
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
CID 24651611
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 27711716
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(4-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 24651476

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide (CID 43046659) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide is CC(=O)c1cc2c(cc1NC(=O)CN(C)S(=O)(=O)c1ccc3c(c1)OCCCO3)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide?
The InChIKey is WLUPTDYNZKFLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O8S/c1-13(24)15-9-19-20(31-12-30-19)10-16(15)22-21(25)11-23(2)32(26,27)14-4-5-17-18(8-14)29-7-3-6-28-17/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H,22,25).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide has a molecular weight of 462.48 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide is sourced from PubChem (CID 43046659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).