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

C18H18N4O4S — CID 51300711

IUPAC6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1
InChIInChI=1S/C18H18N4O4S/c19-12-14-1-4-18(20-13-14)21-5-7-22(8-6-21)27(23,24)15-2-3-16-17(11-15)26-10-9-25-16/h1-4,11,13H,5-10H2
InChIKeyYQIXYDCUZKJSEU-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.24
Rot. Bonds3

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

6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 51300711) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID51300711
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1
InChIInChI=1S/C18H18N4O4S/c19-12-14-1-4-18(20-13-14)21-5-7-22(8-6-21)27(23,24)15-2-3-16-17(11-15)26-10-9-25-16/h1-4,11,13H,5-10H2
InChIKeyYQIXYDCUZKJSEU-UHFFFAOYSA-N
XLogP1.24
TPSA95.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyrazine
CID 2569467
6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 167905434
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 122343154
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine
CID 55346773
1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335094
3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
CID 122336539
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine
CID 50748470
1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine
CID 55681889
6-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile
CID 2746542
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1,3-thiazole
CID 17447833
1-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 2098005
6-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 23763505

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 51300711) is 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1.
What is the InChIKey of 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is YQIXYDCUZKJSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c19-12-14-1-4-18(20-13-14)21-5-7-22(8-6-21)27(23,24)15-2-3-16-17(11-15)26-10-9-25-16/h1-4,11,13H,5-10H2.
What are the key properties of 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 386.43 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 51300711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).