[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone

C22H27N3O5S2 — CID 43020029

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C22H27N3O5S2/c26-22(24-10-8-23(9-11-24)16-17-3-2-14-31-17)19-4-1-7-25(19)32(27,28)18-5-6-20-21(15-18)30-13-12-29-20/h2-3,5-6,14-15,19H,1,4,7-13,16H2
InChIKeyGZYKZZIIWWQGHP-UHFFFAOYSA-N
MW477.61 g/mol
LogP2.02
Rot. Bonds5

About [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone

[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 43020029) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID43020029
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C22H27N3O5S2/c26-22(24-10-8-23(9-11-24)16-17-3-2-14-31-17)19-4-1-7-25(19)32(27,28)18-5-6-20-21(15-18)30-13-12-29-20/h2-3,5-6,14-15,19H,1,4,7-13,16H2
InChIKeyGZYKZZIIWWQGHP-UHFFFAOYSA-N
XLogP2.02
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(thiophen-2-ylmethyl)piperazine
CID 30172844
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide
CID 42907955
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 30261349
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine
CID 51883239
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 24619892
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 24642065
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 25470896
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 51716492
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid
CID 45475737
(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 30476789
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 30260757
[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 30124703

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone (CID 43020029) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone is O=C(C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is GZYKZZIIWWQGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c26-22(24-10-8-23(9-11-24)16-17-3-2-14-31-17)19-4-1-7-25(19)32(27,28)18-5-6-20-21(15-18)30-13-12-29-20/h2-3,5-6,14-15,19H,1,4,7-13,16H2.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 477.61 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 43020029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).