1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid

C17H23FN2O6S — CID 2902825

IUPAC1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccc(F)cc1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C15H21FN2O2S.C2H2O4/c16-13-5-7-15(8-6-13)21(19,20)18-11-9-17(10-12-18)14-3-1-2-4-14;3-1(4)2(5)6/h5-8,14H,1-4,9-12H2;(H,3,4)(H,5,6)
InChIKeyPWRGTUHGJJLKDM-UHFFFAOYSA-N
MW402.44 g/mol
LogP1.23
Rot. Bonds3

About 1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid

1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid (PubChem CID 2902825) has the molecular formula C17H23FN2O6S and a molecular weight of 402.44 g/mol. Its IUPAC name is 1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
PubChem CID2902825
Molecular FormulaC17H23FN2O6S
Molecular Weight402.44 g/mol
Exact Mass402.13
IUPAC Name1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccc(F)cc1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C15H21FN2O2S.C2H2O4/c16-13-5-7-15(8-6-13)21(19,20)18-11-9-17(10-12-18)14-3-1-2-4-14;3-1(4)2(5)6/h5-8,14H,1-4,9-12H2;(H,3,4)(H,5,6)
InChIKeyPWRGTUHGJJLKDM-UHFFFAOYSA-N
XLogP1.23
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid?
The IUPAC name of 1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid (CID 2902825) is 1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid is O=C(O)C(=O)O.O=S(=O)(c1ccc(F)cc1)N1CCN(C2CCCC2)CC1.
What is the InChIKey of 1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid?
The InChIKey is PWRGTUHGJJLKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S.C2H2O4/c16-13-5-7-15(8-6-13)21(19,20)18-11-9-17(10-12-18)14-3-1-2-4-14;3-1(4)2(5)6/h5-8,14H,1-4,9-12H2;(H,3,4)(H,5,6).
What are the key properties of 1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid?
1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid has a molecular weight of 402.44 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid is sourced from PubChem (CID 2902825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).