(4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid

C16H21FN2O7S — CID 171154802

IUPAC(4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid
SMILESCCCS(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H19FN2O3S.C2H2O4/c1-2-11-21(19,20)17-9-7-16(8-10-17)14(18)12-3-5-13(15)6-4-12;3-1(4)2(5)6/h3-6H,2,7-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyGQJRTEZJKLRECK-UHFFFAOYSA-N
MW404.42 g/mol
LogP0.48
Rot. Bonds4

About (4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid

(4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid (PubChem CID 171154802) has the molecular formula C16H21FN2O7S and a molecular weight of 404.42 g/mol. Its IUPAC name is (4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid.

Molecular Properties

Compound Name(4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid
PubChem CID171154802
Molecular FormulaC16H21FN2O7S
Molecular Weight404.42 g/mol
Exact Mass404.11
IUPAC Name(4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid
SMILESCCCS(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H19FN2O3S.C2H2O4/c1-2-11-21(19,20)17-9-7-16(8-10-17)14(18)12-3-5-13(15)6-4-12;3-1(4)2(5)6/h3-6H,2,7-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyGQJRTEZJKLRECK-UHFFFAOYSA-N
XLogP0.48
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid
CID 171154784
(4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798399
(4-chlorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 777474
(4-propylphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 47886259
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
(4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804828
(3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798366
4-(4-fluorobenzoyl)piperazine-1-sulfonamide
CID 60734135
1-phenyl-5-(4-propylsulfonylpiperazine-1-carbonyl)pyridin-2-one
CID 91954866
(2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 103754452
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 18169368
6-(4-propylsulfonylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 110804837

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid?
The IUPAC name of (4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid (CID 171154802) is (4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid.
What is the SMILES notation for (4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid?
The canonical SMILES for (4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid is CCCS(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of (4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid?
The InChIKey is GQJRTEZJKLRECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S.C2H2O4/c1-2-11-21(19,20)17-9-7-16(8-10-17)14(18)12-3-5-13(15)6-4-12;3-1(4)2(5)6/h3-6H,2,7-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid?
(4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid has a molecular weight of 404.42 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid is sourced from PubChem (CID 171154802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).