[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

C21H28F3N3O5S — CID 55644247

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H28F3N3O5S/c22-21(23,24)15-25-6-1-7-26(11-10-25)20(28)16-4-8-27(9-5-16)33(29,30)17-2-3-18-19(14-17)32-13-12-31-18/h2-3,14,16H,1,4-13,15H2
InChIKeyRMYHININKCZQMR-UHFFFAOYSA-N
MW491.53 g/mol
LogP1.96
Rot. Bonds4

About [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55644247) has the molecular formula C21H28F3N3O5S and a molecular weight of 491.53 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID55644247
Molecular FormulaC21H28F3N3O5S
Molecular Weight491.53 g/mol
Exact Mass491.17
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H28F3N3O5S/c22-21(23,24)15-25-6-1-7-26(11-10-25)20(28)16-4-8-27(9-5-16)33(29,30)17-2-3-18-19(14-17)32-13-12-31-18/h2-3,14,16H,1,4-13,15H2
InChIKeyRMYHININKCZQMR-UHFFFAOYSA-N
XLogP1.96
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55685298
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51294863
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[(3R)-3-ethyl-3-methylpiperidin-1-yl]methanone
CID 95782260
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 110347021
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane
CID 50848210
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]acetic acid
CID 119135082
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9220998
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119311225
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 55644247) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RMYHININKCZQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O5S/c22-21(23,24)15-25-6-1-7-26(11-10-25)20(28)16-4-8-27(9-5-16)33(29,30)17-2-3-18-19(14-17)32-13-12-31-18/h2-3,14,16H,1,4-13,15H2.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 491.53 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55644247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).