4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile

C19H19N3O6S2 — CID 25243712

IUPAC4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C19H19N3O6S2/c20-14-15-1-3-16(4-2-15)29(23,24)21-7-9-22(10-8-21)30(25,26)17-5-6-18-19(13-17)28-12-11-27-18/h1-6,13H,7-12H2
InChIKeyFFYHJRQRUXNJJJ-UHFFFAOYSA-N
MW449.51 g/mol
LogP1.02
Rot. Bonds4

About 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 25243712) has the molecular formula C19H19N3O6S2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID25243712
Molecular FormulaC19H19N3O6S2
Molecular Weight449.51 g/mol
Exact Mass449.07
IUPAC Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C19H19N3O6S2/c20-14-15-1-3-16(4-2-15)29(23,24)21-7-9-22(10-8-21)30(25,26)17-5-6-18-19(13-17)28-12-11-27-18/h1-6,13H,7-12H2
InChIKeyFFYHJRQRUXNJJJ-UHFFFAOYSA-N
XLogP1.02
TPSA117.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile (CID 25243712) is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is FFYHJRQRUXNJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S2/c20-14-15-1-3-16(4-2-15)29(23,24)21-7-9-22(10-8-21)30(25,26)17-5-6-18-19(13-17)28-12-11-27-18/h1-6,13H,7-12H2.
What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 449.51 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 25243712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).