1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]azepane;oxalic acid

C19H27FN2O6S — CID 2911963

IUPAC1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]azepane;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccc(F)cc1)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C17H25FN2O2S.C2H2O4/c18-15-5-7-17(8-6-15)23(21,22)20-13-9-16(10-14-20)19-11-3-1-2-4-12-19;3-1(4)2(5)6/h5-8,16H,1-4,9-14H2;(H,3,4)(H,5,6)
InChIKeyZRFANLLTILAAAE-UHFFFAOYSA-N
MW430.50 g/mol
LogP2.01
Rot. Bonds3

About 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]azepane;oxalic acid

1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]azepane;oxalic acid (PubChem CID 2911963) has the molecular formula C19H27FN2O6S and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]azepane;oxalic acid.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]azepane;oxalic acid
PubChem CID2911963
Molecular FormulaC19H27FN2O6S
Molecular Weight430.50 g/mol
Exact Mass430.16
IUPAC Name1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]azepane;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccc(F)cc1)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C17H25FN2O2S.C2H2O4/c18-15-5-7-17(8-6-15)23(21,22)20-13-9-16(10-14-20)19-11-3-1-2-4-12-19;3-1(4)2(5)6/h5-8,16H,1-4,9-14H2;(H,3,4)(H,5,6)
InChIKeyZRFANLLTILAAAE-UHFFFAOYSA-N
XLogP2.01
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.01
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-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]azepane;oxalic acid?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]azepane;oxalic acid (CID 2911963) is 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]azepane;oxalic acid.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]azepane;oxalic acid?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]azepane;oxalic acid is O=C(O)C(=O)O.O=S(=O)(c1ccc(F)cc1)N1CCC(N2CCCCCC2)CC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]azepane;oxalic acid?
The InChIKey is ZRFANLLTILAAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2S.C2H2O4/c18-15-5-7-17(8-6-15)23(21,22)20-13-9-16(10-14-20)19-11-3-1-2-4-12-19;3-1(4)2(5)6/h5-8,16H,1-4,9-14H2;(H,3,4)(H,5,6).
What are the key properties of 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]azepane;oxalic acid?
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]azepane;oxalic acid has a molecular weight of 430.50 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]azepane;oxalic acid is sourced from PubChem (CID 2911963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).