2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile

C19H22N6O2S — CID 122334539

IUPAC2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(N3CCCC3)nn2)CC1
InChIInChI=1S/C19H22N6O2S/c20-15-16-5-1-2-6-17(16)28(26,27)25-13-11-24(12-14-25)19-8-7-18(21-22-19)23-9-3-4-10-23/h1-2,5-8H,3-4,9-14H2
InChIKeyJZWOORLKCBKYOH-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.46
Rot. Bonds4

About 2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 122334539) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID122334539
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(N3CCCC3)nn2)CC1
InChIInChI=1S/C19H22N6O2S/c20-15-16-5-1-2-6-17(16)28(26,27)25-13-11-24(12-14-25)19-8-7-18(21-22-19)23-9-3-4-10-23/h1-2,5-8H,3-4,9-14H2
InChIKeyJZWOORLKCBKYOH-UHFFFAOYSA-N
XLogP1.46
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122339172
2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
CID 24852838
3-[4-(benzenesulfonyl)piperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 7287685
1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 122335122
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969
2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 31012765
5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133451277
3-piperidin-1-yl-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine
CID 122334805
2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 42689710
4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396407
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 50947386

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile (CID 122334539) is 2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(N3CCCC3)nn2)CC1.
What is the InChIKey of 2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is JZWOORLKCBKYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c20-15-16-5-1-2-6-17(16)28(26,27)25-13-11-24(12-14-25)19-8-7-18(21-22-19)23-9-3-4-10-23/h1-2,5-8H,3-4,9-14H2.
What are the key properties of 2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 398.49 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 122334539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).