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

C22H30N2O5S — CID 24650458

IUPACN-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
SMILESCN(CC(=O)NC12CC3CC(CC(C3)C1)C2)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H30N2O5S/c1-24(30(26,27)18-3-4-19-20(10-18)29-6-2-5-28-19)14-21(25)23-22-11-15-7-16(12-22)9-17(8-15)13-22/h3-4,10,15-17H,2,5-9,11-14H2,1H3,(H,23,25)
InChIKeyWPEJSNIYZLKEMQ-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.55
Rot. Bonds5

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

N-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide (PubChem CID 24650458) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
PubChem CID24650458
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC NameN-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
SMILESCN(CC(=O)NC12CC3CC(CC(C3)C1)C2)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H30N2O5S/c1-24(30(26,27)18-3-4-19-20(10-18)29-6-2-5-28-19)14-21(25)23-22-11-15-7-16(12-22)9-17(8-15)13-22/h3-4,10,15-17H,2,5-9,11-14H2,1H3,(H,23,25)
InChIKeyWPEJSNIYZLKEMQ-UHFFFAOYSA-N
XLogP2.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-methoxyacetamide
CID 30797016
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 43046506
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-(3,5-dimethoxyphenyl)acetamide
CID 24650732
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
CID 43046659
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
N-methyl-N-[2-[2-(2-methylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 24650680
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 24650822
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetic acid
CID 2893755
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 27711716
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(1,3-thiazol-2-yl)acetamide
CID 46651069

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide (CID 24650458) is N-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide is CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)S(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide?
The InChIKey is WPEJSNIYZLKEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-24(30(26,27)18-3-4-19-20(10-18)29-6-2-5-28-19)14-21(25)23-22-11-15-7-16(12-22)9-17(8-15)13-22/h3-4,10,15-17H,2,5-9,11-14H2,1H3,(H,23,25).
What are the key properties of N-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide?
N-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide has a molecular weight of 434.56 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide is sourced from PubChem (CID 24650458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).