2-(4-benzylsulfonylpiperazin-1-yl)pyrimidine

C15H18N4O2S — CID 19682867

IUPAC2-(4-benzylsulfonylpiperazin-1-yl)pyrimidine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H18N4O2S/c20-22(21,13-14-5-2-1-3-6-14)19-11-9-18(10-12-19)15-16-7-4-8-17-15/h1-8H,9-13H2
InChIKeyQDADCIZTNPFLTO-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.13
Rot. Bonds4

About 2-(4-benzylsulfonylpiperazin-1-yl)pyrimidine

2-(4-benzylsulfonylpiperazin-1-yl)pyrimidine (PubChem CID 19682867) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-yl)pyrimidine
PubChem CID19682867
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-(4-benzylsulfonylpiperazin-1-yl)pyrimidine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H18N4O2S/c20-22(21,13-14-5-2-1-3-6-14)19-11-9-18(10-12-19)15-16-7-4-8-17-15/h1-8H,9-13H2
InChIKeyQDADCIZTNPFLTO-UHFFFAOYSA-N
XLogP1.13
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)pyrimidine?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)pyrimidine (CID 19682867) is 2-(4-benzylsulfonylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-yl)pyrimidine is O=S(=O)(Cc1ccccc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-yl)pyrimidine?
The InChIKey is QDADCIZTNPFLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c20-22(21,13-14-5-2-1-3-6-14)19-11-9-18(10-12-19)15-16-7-4-8-17-15/h1-8H,9-13H2.
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-yl)pyrimidine?
2-(4-benzylsulfonylpiperazin-1-yl)pyrimidine has a molecular weight of 318.40 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 19682867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).