1-(4-methylphenyl)sulfonyl-4-(2-pyridin-4-ylethyl)piperazine

C18H23N3O2S — CID 2427468

IUPAC1-(4-methylphenyl)sulfonyl-4-(2-pyridin-4-ylethyl)piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)CC2)cc1
InChIInChI=1S/C18H23N3O2S/c1-16-2-4-18(5-3-16)24(22,23)21-14-12-20(13-15-21)11-8-17-6-9-19-10-7-17/h2-7,9-10H,8,11-15H2,1H3
InChIKeyKCXAYBYBIILEQJ-UHFFFAOYSA-N
MW345.47 g/mol
LogP1.94
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-4-(2-pyridin-4-ylethyl)piperazine

1-(4-methylphenyl)sulfonyl-4-(2-pyridin-4-ylethyl)piperazine (PubChem CID 2427468) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-(2-pyridin-4-ylethyl)piperazine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-(2-pyridin-4-ylethyl)piperazine
PubChem CID2427468
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-(4-methylphenyl)sulfonyl-4-(2-pyridin-4-ylethyl)piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)CC2)cc1
InChIInChI=1S/C18H23N3O2S/c1-16-2-4-18(5-3-16)24(22,23)21-14-12-20(13-15-21)11-8-17-6-9-19-10-7-17/h2-7,9-10H,8,11-15H2,1H3
InChIKeyKCXAYBYBIILEQJ-UHFFFAOYSA-N
XLogP1.94
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(2-pyridin-4-ylethyl)piperazine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(2-pyridin-4-ylethyl)piperazine (CID 2427468) is 1-(4-methylphenyl)sulfonyl-4-(2-pyridin-4-ylethyl)piperazine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-(2-pyridin-4-ylethyl)piperazine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-(2-pyridin-4-ylethyl)piperazine is Cc1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-(2-pyridin-4-ylethyl)piperazine?
The InChIKey is KCXAYBYBIILEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-16-2-4-18(5-3-16)24(22,23)21-14-12-20(13-15-21)11-8-17-6-9-19-10-7-17/h2-7,9-10H,8,11-15H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-(2-pyridin-4-ylethyl)piperazine?
1-(4-methylphenyl)sulfonyl-4-(2-pyridin-4-ylethyl)piperazine has a molecular weight of 345.47 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-(2-pyridin-4-ylethyl)piperazine is sourced from PubChem (CID 2427468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).