[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone

C22H24N2O6S — CID 41105049

IUPAC[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone
SMILESO=C([C@H]1Cc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C22H24N2O6S/c25-22(21-14-16-4-1-2-5-18(16)30-21)23-8-10-24(11-9-23)31(26,27)17-6-7-19-20(15-17)29-13-3-12-28-19/h1-2,4-7,15,21H,3,8-14H2/t21-/m1/s1
InChIKeyUJDKPIAGUWPAQN-OAQYLSRUSA-N
MW444.51 g/mol
LogP1.68
Rot. Bonds3

About [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone

[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone (PubChem CID 41105049) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone
PubChem CID41105049
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone
SMILESO=C([C@H]1Cc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C22H24N2O6S/c25-22(21-14-16-4-1-2-5-18(16)30-21)23-8-10-24(11-9-23)31(26,27)17-6-7-19-20(15-17)29-13-3-12-28-19/h1-2,4-7,15,21H,3,8-14H2/t21-/m1/s1
InChIKeyUJDKPIAGUWPAQN-OAQYLSRUSA-N
XLogP1.68
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9087045
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9087018
2,3-dihydro-1-benzofuran-2-yl-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 18090227
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9220998
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9086267
1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 42906906
2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480
[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone
CID 20945012
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 26752413
[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone
CID 20944994
(3S)-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 41252630

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone?
The IUPAC name of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone (CID 41105049) is [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone?
The canonical SMILES for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone is O=C([C@H]1Cc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone?
The InChIKey is UJDKPIAGUWPAQN-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H24N2O6S/c25-22(21-14-16-4-1-2-5-18(16)30-21)23-8-10-24(11-9-23)31(26,27)17-6-7-19-20(15-17)29-13-3-12-28-19/h1-2,4-7,15,21H,3,8-14H2/t21-/m1/s1.
What are the key properties of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone?
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone has a molecular weight of 444.51 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 41105049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).