4-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine;oxalic acid

C20H30N2O6S — CID 2911560

IUPAC4-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine;oxalic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H28N2O2S.C2H2O4/c1-15-3-5-18(6-4-15)23(21,22)20-13-9-17(10-14-20)19-11-7-16(2)8-12-19;3-1(4)2(5)6/h3-6,16-17H,7-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXJMZQHMQWVCTQR-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.04
Rot. Bonds3

About 4-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine;oxalic acid

4-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine;oxalic acid (PubChem CID 2911560) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine;oxalic acid.

Molecular Properties

Compound Name4-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine;oxalic acid
PubChem CID2911560
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Name4-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine;oxalic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H28N2O2S.C2H2O4/c1-15-3-5-18(6-4-15)23(21,22)20-13-9-17(10-14-20)19-11-7-16(2)8-12-19;3-1(4)2(5)6/h3-6,16-17H,7-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXJMZQHMQWVCTQR-UHFFFAOYSA-N
XLogP2.04
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.04
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 4-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine;oxalic acid?
The IUPAC name of 4-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine;oxalic acid (CID 2911560) is 4-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine;oxalic acid.
What is the SMILES notation for 4-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine;oxalic acid?
The canonical SMILES for 4-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine;oxalic acid is Cc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine;oxalic acid?
The InChIKey is XJMZQHMQWVCTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S.C2H2O4/c1-15-3-5-18(6-4-15)23(21,22)20-13-9-17(10-14-20)19-11-7-16(2)8-12-19;3-1(4)2(5)6/h3-6,16-17H,7-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine;oxalic acid?
4-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine;oxalic acid has a molecular weight of 426.54 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine;oxalic acid is sourced from PubChem (CID 2911560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).