(3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone

C13H18FN3O3S — CID 115646331

IUPAC(3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)c2ccncc2F)CC1
InChIInChI=1S/C13H18FN3O3S/c1-2-9-21(19,20)17-7-5-16(6-8-17)13(18)11-3-4-15-10-12(11)14/h3-4,10H,2,5-9H2,1H3
InChIKeyXEROVUSCQGBUQV-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.72
Rot. Bonds4

About (3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone

(3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone (PubChem CID 115646331) has the molecular formula C13H18FN3O3S and a molecular weight of 315.37 g/mol. Its IUPAC name is (3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
PubChem CID115646331
Molecular FormulaC13H18FN3O3S
Molecular Weight315.37 g/mol
Exact Mass315.11
IUPAC Name(3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)c2ccncc2F)CC1
InChIInChI=1S/C13H18FN3O3S/c1-2-9-21(19,20)17-7-5-16(6-8-17)13(18)11-3-4-15-10-12(11)14/h3-4,10H,2,5-9H2,1H3
InChIKeyXEROVUSCQGBUQV-UHFFFAOYSA-N
XLogP0.72
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 81230618
[4-(ethylamino)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64950641
(4-butan-2-ylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 105066571
(5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810249
1-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone
CID 115646355
(4-cyclopropylidenepiperidin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 121184189
(4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 115764496
(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone
CID 110798349
(4-chlorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 777474
(4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid
CID 171154802
(3-fluoro-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 64950699
(4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798399

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone (CID 115646331) is (3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone is CCCS(=O)(=O)N1CCN(C(=O)c2ccncc2F)CC1.
What is the InChIKey of (3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
The InChIKey is XEROVUSCQGBUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3S/c1-2-9-21(19,20)17-7-5-16(6-8-17)13(18)11-3-4-15-10-12(11)14/h3-4,10H,2,5-9H2,1H3.
What are the key properties of (3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
(3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone has a molecular weight of 315.37 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 115646331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).