2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone

C17H24N2O5S — CID 110810001

IUPAC2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCc1cc2c(cc1CC(=O)N1CCCN(S(C)(=O)=O)CC1)OCCO2
InChIInChI=1S/C17H24N2O5S/c1-13-10-15-16(24-9-8-23-15)11-14(13)12-17(20)18-4-3-5-19(7-6-18)25(2,21)22/h10-11H,3-9,12H2,1-2H3
InChIKeyYAWQBMACGVUQHC-UHFFFAOYSA-N
MW368.46 g/mol
LogP0.80
Rot. Bonds3

About 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone

2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone (PubChem CID 110810001) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
PubChem CID110810001
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCc1cc2c(cc1CC(=O)N1CCCN(S(C)(=O)=O)CC1)OCCO2
InChIInChI=1S/C17H24N2O5S/c1-13-10-15-16(24-9-8-23-15)11-14(13)12-17(20)18-4-3-5-19(7-6-18)25(2,21)22/h10-11H,3-9,12H2,1-2H3
InChIKeyYAWQBMACGVUQHC-UHFFFAOYSA-N
XLogP0.80
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone with MolForge

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Related Compounds

1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110770188
1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806798
2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110809985
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-piperazin-1-ylethanone
CID 98020112
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110801706
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110800562
1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]pentan-1-one
CID 110800779
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110770175
2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810009
2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 33461193
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119311225

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone (CID 110810001) is 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone is Cc1cc2c(cc1CC(=O)N1CCCN(S(C)(=O)=O)CC1)OCCO2.
What is the InChIKey of 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is YAWQBMACGVUQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-13-10-15-16(24-9-8-23-15)11-14(13)12-17(20)18-4-3-5-19(7-6-18)25(2,21)22/h10-11H,3-9,12H2,1-2H3.
What are the key properties of 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 368.46 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 110810001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).