[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone

C17H20N4O5S — CID 129417279

IUPAC[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C([C@H]1COc2ccccc2O1)N1CCCN(S(=O)(=O)c2cnc[nH]2)CC1
InChIInChI=1S/C17H20N4O5S/c22-17(15-11-25-13-4-1-2-5-14(13)26-15)20-6-3-7-21(9-8-20)27(23,24)16-10-18-12-19-16/h1-2,4-5,10,12,15H,3,6-9,11H2,(H,18,19)/t15-/m1/s1
InChIKeyMXYQSBXFQZEAQV-OAHLLOKOSA-N
MW392.44 g/mol
LogP0.47
Rot. Bonds3

About [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 129417279) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone
PubChem CID129417279
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C([C@H]1COc2ccccc2O1)N1CCCN(S(=O)(=O)c2cnc[nH]2)CC1
InChIInChI=1S/C17H20N4O5S/c22-17(15-11-25-13-4-1-2-5-14(13)26-15)20-6-3-7-21(9-8-20)27(23,24)16-10-18-12-19-16/h1-2,4-5,10,12,15H,3,6-9,11H2,(H,18,19)/t15-/m1/s1
InChIKeyMXYQSBXFQZEAQV-OAHLLOKOSA-N
XLogP0.47
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7749961
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 7750276
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3687233
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 43012045
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 3410355
[4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 42582689
N-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 2814440
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7920805
5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one
CID 18270387
1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 40988383

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone (CID 129417279) is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone is O=C([C@H]1COc2ccccc2O1)N1CCCN(S(=O)(=O)c2cnc[nH]2)CC1.
What is the InChIKey of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MXYQSBXFQZEAQV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20N4O5S/c22-17(15-11-25-13-4-1-2-5-14(13)26-15)20-6-3-7-21(9-8-20)27(23,24)16-10-18-12-19-16/h1-2,4-5,10,12,15H,3,6-9,11H2,(H,18,19)/t15-/m1/s1.
What are the key properties of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone?
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 392.44 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 129417279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).