2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile

C17H18N4O2S — CID 38506453

IUPAC2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C17H18N4O2S/c18-12-16-5-1-2-6-17(16)24(22,23)21-10-8-20(9-11-21)14-15-4-3-7-19-13-15/h1-7,13H,8-11,14H2
InChIKeyDFNWQHUTFTVQIR-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.46
Rot. Bonds4

About 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 38506453) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID38506453
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C17H18N4O2S/c18-12-16-5-1-2-6-17(16)24(22,23)21-10-8-20(9-11-21)14-15-4-3-7-19-13-15/h1-7,13H,8-11,14H2
InChIKeyDFNWQHUTFTVQIR-UHFFFAOYSA-N
XLogP1.46
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17456022
2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile
CID 37068902
1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 90483917
methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 31376382
2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 51294854
2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile
CID 9255054
3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 47068784
2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 4839964
2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 86916728
1-(2,5-dimethoxyphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine
CID 51307414

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile (CID 38506453) is 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is DFNWQHUTFTVQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c18-12-16-5-1-2-6-17(16)24(22,23)21-10-8-20(9-11-21)14-15-4-3-7-19-13-15/h1-7,13H,8-11,14H2.
What are the key properties of 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 342.42 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 38506453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).