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

C19H22N3O2S2+ — CID 9286719

IUPAC2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
SMILESCSc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1
InChIInChI=1S/C19H21N3O2S2/c1-25-18-8-6-16(7-9-18)15-21-10-12-22(13-11-21)26(23,24)19-5-3-2-4-17(19)14-20/h2-9H,10-13,15H2,1H3/p+1
InChIKeyCWNUEQACCMXSLN-UHFFFAOYSA-O
MW388.54 g/mol
LogP1.37
Rot. Bonds5

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

2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile (PubChem CID 9286719) has the molecular formula C19H22N3O2S2+ and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
PubChem CID9286719
Molecular FormulaC19H22N3O2S2+
Molecular Weight388.54 g/mol
Exact Mass388.11
IUPAC Name2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
SMILESCSc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1
InChIInChI=1S/C19H21N3O2S2/c1-25-18-8-6-16(7-9-18)15-21-10-12-22(13-11-21)26(23,24)19-5-3-2-4-17(19)14-20/h2-9H,10-13,15H2,1H3/p+1
InChIKeyCWNUEQACCMXSLN-UHFFFAOYSA-O
XLogP1.37
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyanophenyl)sulfonyl-N-(4-methylsulfanylphenyl)piperidine-4-carboxamide
CID 9180398
1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
CID 4748185
2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 9347886
2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 9286647
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 7998396
N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9286849
2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile
CID 8771546
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17456022
2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 7998629
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9286763

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile (CID 9286719) is 2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile is CSc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1.
What is the InChIKey of 2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile?
The InChIKey is CWNUEQACCMXSLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N3O2S2/c1-25-18-8-6-16(7-9-18)15-21-10-12-22(13-11-21)26(23,24)19-5-3-2-4-17(19)14-20/h2-9H,10-13,15H2,1H3/p+1.
What are the key properties of 2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile?
2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile has a molecular weight of 388.54 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 9286719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).