2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile

C19H21N3O2S — CID 9286837

IUPAC2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1
InChIInChI=1S/C19H21N3O2S/c1-16-6-8-17(9-7-16)15-21-10-12-22(13-11-21)25(23,24)19-5-3-2-4-18(19)14-20/h2-9H,10-13,15H2,1H3
InChIKeyTYGKXWKXBFZNEH-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.37
Rot. Bonds4

About 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 9286837) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID9286837
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1
InChIInChI=1S/C19H21N3O2S/c1-16-6-8-17(9-7-16)15-21-10-12-22(13-11-21)25(23,24)19-5-3-2-4-18(19)14-20/h2-9H,10-13,15H2,1H3
InChIKeyTYGKXWKXBFZNEH-UHFFFAOYSA-N
XLogP2.37
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17456022
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 38506453
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8691959
2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 4839964
4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32717171
2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 86916728
methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 31376382
2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784
2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 31262539
2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile
CID 9255054
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 51294854
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile (CID 9286837) is 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile is Cc1ccc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1.
What is the InChIKey of 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is TYGKXWKXBFZNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-16-6-8-17(9-7-16)15-21-10-12-22(13-11-21)25(23,24)19-5-3-2-4-18(19)14-20/h2-9H,10-13,15H2,1H3.
What are the key properties of 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 355.46 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 9286837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).