3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

C20H19N3O5S — CID 3305043

IUPAC3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c1
InChIInChI=1S/C20H19N3O5S/c21-13-15-4-3-5-16(12-15)29(25,26)23-10-8-22(9-11-23)20(24)19-14-27-17-6-1-2-7-18(17)28-19/h1-7,12,19H,8-11,14H2
InChIKeyWXJLIBHFLAXEKI-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.23
Rot. Bonds3

About 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 3305043) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID3305043
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c1
InChIInChI=1S/C20H19N3O5S/c21-13-15-4-3-5-16(12-15)29(25,26)23-10-8-22(9-11-23)20(24)19-14-27-17-6-1-2-7-18(17)28-19/h1-7,12,19H,8-11,14H2
InChIKeyWXJLIBHFLAXEKI-UHFFFAOYSA-N
XLogP1.23
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile
CID 25467305
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3687233
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7749961
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 43012045
N-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 2814440
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperazin-1-yl]methanone
CID 3681395
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 3410355
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7920805
1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 40988383
3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26012125
3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 3726995
3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 86928453

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (CID 3305043) is 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c1.
What is the InChIKey of 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is WXJLIBHFLAXEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c21-13-15-4-3-5-16(12-15)29(25,26)23-10-8-22(9-11-23)20(24)19-14-27-17-6-1-2-7-18(17)28-19/h1-7,12,19H,8-11,14H2.
What are the key properties of 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 413.46 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 3305043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).