1-(4-methylphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine

C17H21N3O2S — CID 873509

IUPAC1-(4-methylphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C17H21N3O2S/c1-15-4-6-17(7-5-15)23(21,22)20-11-9-19(10-12-20)14-16-3-2-8-18-13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyHWZDSFBQXDTROS-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.90
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine

1-(4-methylphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine (PubChem CID 873509) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine
PubChem CID873509
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-(4-methylphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C17H21N3O2S/c1-15-4-6-17(7-5-15)23(21,22)20-11-9-19(10-12-20)14-16-3-2-8-18-13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyHWZDSFBQXDTROS-UHFFFAOYSA-N
XLogP1.90
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.90
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-(pyridin-3-ylmethyl)piperazine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine (CID 873509) is 1-(4-methylphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine is Cc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine?
The InChIKey is HWZDSFBQXDTROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-15-4-6-17(7-5-15)23(21,22)20-11-9-19(10-12-20)14-16-3-2-8-18-13-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine?
1-(4-methylphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine has a molecular weight of 331.44 g/mol, XLogP of 1.90, 4 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-(pyridin-3-ylmethyl)piperazine is sourced from PubChem (CID 873509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).