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

C20H24N2O7S — CID 24650732

IUPAC2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)cc(OC)c1
InChIInChI=1S/C20H24N2O7S/c1-22(13-20(23)21-14-9-15(26-2)11-16(10-14)27-3)30(24,25)17-5-6-18-19(12-17)29-8-4-7-28-18/h5-6,9-12H,4,7-8,13H2,1-3H3,(H,21,23)
InChIKeyCAPLSFHUIDIXMK-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.12
Rot. Bonds7

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

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 24650732) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID24650732
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Name2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)cc(OC)c1
InChIInChI=1S/C20H24N2O7S/c1-22(13-20(23)21-14-9-15(26-2)11-16(10-14)27-3)30(24,25)17-5-6-18-19(12-17)29-8-4-7-28-18/h5-6,9-12H,4,7-8,13H2,1-3H3,(H,21,23)
InChIKeyCAPLSFHUIDIXMK-UHFFFAOYSA-N
XLogP2.12
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(3-methoxyphenyl)acetamide
CID 7510070
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-propan-2-ylacetamide
CID 8815778
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(2-methylphenyl)acetamide
CID 24650475
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-(3-methylbutan-2-yl)acetamide
CID 43046506
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
CID 43046659
N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
CID 29375272
N-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
CID 24650458
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 2219300
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 24650822
N-(3-butoxypropyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
CID 30599544

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide (CID 24650732) is 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)cc(OC)c1.
What is the InChIKey of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is CAPLSFHUIDIXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-22(13-20(23)21-14-9-15(26-2)11-16(10-14)27-3)30(24,25)17-5-6-18-19(12-17)29-8-4-7-28-18/h5-6,9-12H,4,7-8,13H2,1-3H3,(H,21,23).
What are the key properties of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide?
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 436.49 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 24650732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).