4-butylsulfonyl-1-(5-fluoro-2-pyridinyl)-2-methylpiperazine

C14H22FN3O2S — CID 146045340

IUPAC4-butylsulfonyl-1-(5-fluoro-2-pyridinyl)-2-methylpiperazine
SMILESCCCCS(=O)(=O)N1CCN(c2ccc(F)cn2)C(C)C1
InChIInChI=1S/C14H22FN3O2S/c1-3-4-9-21(19,20)17-7-8-18(12(2)11-17)14-6-5-13(15)10-16-14/h5-6,10,12H,3-4,7-9,11H2,1-2H3
InChIKeyUOBVLSLQQOWFCZ-UHFFFAOYSA-N
MW315.41 g/mol
LogP1.86
Rot. Bonds5

About 4-butylsulfonyl-1-(5-fluoro-2-pyridinyl)-2-methylpiperazine

4-butylsulfonyl-1-(5-fluoro-2-pyridinyl)-2-methylpiperazine (PubChem CID 146045340) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-butylsulfonyl-1-(5-fluoro-2-pyridinyl)-2-methylpiperazine.

Molecular Properties

Compound Name4-butylsulfonyl-1-(5-fluoro-2-pyridinyl)-2-methylpiperazine
PubChem CID146045340
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name4-butylsulfonyl-1-(5-fluoro-2-pyridinyl)-2-methylpiperazine
SMILESCCCCS(=O)(=O)N1CCN(c2ccc(F)cn2)C(C)C1
InChIInChI=1S/C14H22FN3O2S/c1-3-4-9-21(19,20)17-7-8-18(12(2)11-17)14-6-5-13(15)10-16-14/h5-6,10,12H,3-4,7-9,11H2,1-2H3
InChIKeyUOBVLSLQQOWFCZ-UHFFFAOYSA-N
XLogP1.86
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfonyl-1-(5-fluoro-2-pyridinyl)-2-methylpiperazine?
The IUPAC name of 4-butylsulfonyl-1-(5-fluoro-2-pyridinyl)-2-methylpiperazine (CID 146045340) is 4-butylsulfonyl-1-(5-fluoro-2-pyridinyl)-2-methylpiperazine.
What is the SMILES notation for 4-butylsulfonyl-1-(5-fluoro-2-pyridinyl)-2-methylpiperazine?
The canonical SMILES for 4-butylsulfonyl-1-(5-fluoro-2-pyridinyl)-2-methylpiperazine is CCCCS(=O)(=O)N1CCN(c2ccc(F)cn2)C(C)C1.
What is the InChIKey of 4-butylsulfonyl-1-(5-fluoro-2-pyridinyl)-2-methylpiperazine?
The InChIKey is UOBVLSLQQOWFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-3-4-9-21(19,20)17-7-8-18(12(2)11-17)14-6-5-13(15)10-16-14/h5-6,10,12H,3-4,7-9,11H2,1-2H3.
What are the key properties of 4-butylsulfonyl-1-(5-fluoro-2-pyridinyl)-2-methylpiperazine?
4-butylsulfonyl-1-(5-fluoro-2-pyridinyl)-2-methylpiperazine has a molecular weight of 315.41 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfonyl-1-(5-fluoro-2-pyridinyl)-2-methylpiperazine is sourced from PubChem (CID 146045340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).