4-butylsulfonyl-1-(3-fluoro-4-pyridinyl)-2-methylpiperazine

C14H22FN3O2S — CID 138047814

IUPAC4-butylsulfonyl-1-(3-fluoro-4-pyridinyl)-2-methylpiperazine
SMILESCCCCS(=O)(=O)N1CCN(c2ccncc2F)C(C)C1
InChIInChI=1S/C14H22FN3O2S/c1-3-4-9-21(19,20)17-7-8-18(12(2)11-17)14-5-6-16-10-13(14)15/h5-6,10,12H,3-4,7-9,11H2,1-2H3
InChIKeyVOYOILWJHIYEBQ-UHFFFAOYSA-N
MW315.41 g/mol
LogP1.86
Rot. Bonds5

About 4-butylsulfonyl-1-(3-fluoro-4-pyridinyl)-2-methylpiperazine

4-butylsulfonyl-1-(3-fluoro-4-pyridinyl)-2-methylpiperazine (PubChem CID 138047814) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-butylsulfonyl-1-(3-fluoro-4-pyridinyl)-2-methylpiperazine.

Molecular Properties

Compound Name4-butylsulfonyl-1-(3-fluoro-4-pyridinyl)-2-methylpiperazine
PubChem CID138047814
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name4-butylsulfonyl-1-(3-fluoro-4-pyridinyl)-2-methylpiperazine
SMILESCCCCS(=O)(=O)N1CCN(c2ccncc2F)C(C)C1
InChIInChI=1S/C14H22FN3O2S/c1-3-4-9-21(19,20)17-7-8-18(12(2)11-17)14-5-6-16-10-13(14)15/h5-6,10,12H,3-4,7-9,11H2,1-2H3
InChIKeyVOYOILWJHIYEBQ-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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Related Compounds

4-butylsulfonyl-1-(5-fluoro-2-pyridinyl)-2-methylpiperazine
CID 146045340
1-butylsulfonyl-4-(pyridin-3-ylmethyl)piperazine
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(3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 115646331
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one
CID 167955096
1-butylsulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 6472190
4-butylsulfonyl-2-(2-fluorophenyl)morpholine
CID 110326692
4-benzylsulfonyl-2-methyl-1-phenylpiperazine
CID 110658074
4-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]-3-fluoropyridine
CID 133119156
1-butylsulfonyl-2-pyridin-3-ylpiperazine
CID 120763713
1-butylsulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 71263341
2-(4-butylsulfonylpiperazin-1-yl)pyrimidine
CID 6466592
(1-butylsulfonylpiperidin-3-yl)-(2,3-dihydroindol-1-yl)methanone
CID 6472541

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfonyl-1-(3-fluoro-4-pyridinyl)-2-methylpiperazine?
The IUPAC name of 4-butylsulfonyl-1-(3-fluoro-4-pyridinyl)-2-methylpiperazine (CID 138047814) is 4-butylsulfonyl-1-(3-fluoro-4-pyridinyl)-2-methylpiperazine.
What is the SMILES notation for 4-butylsulfonyl-1-(3-fluoro-4-pyridinyl)-2-methylpiperazine?
The canonical SMILES for 4-butylsulfonyl-1-(3-fluoro-4-pyridinyl)-2-methylpiperazine is CCCCS(=O)(=O)N1CCN(c2ccncc2F)C(C)C1.
What is the InChIKey of 4-butylsulfonyl-1-(3-fluoro-4-pyridinyl)-2-methylpiperazine?
The InChIKey is VOYOILWJHIYEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-3-4-9-21(19,20)17-7-8-18(12(2)11-17)14-5-6-16-10-13(14)15/h5-6,10,12H,3-4,7-9,11H2,1-2H3.
What are the key properties of 4-butylsulfonyl-1-(3-fluoro-4-pyridinyl)-2-methylpiperazine?
4-butylsulfonyl-1-(3-fluoro-4-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-(3-fluoro-4-pyridinyl)-2-methylpiperazine is sourced from PubChem (CID 138047814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).