1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperazine;oxalic acid

C19H28ClN3O6S — CID 24762026

IUPAC1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperazine;oxalic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C17H26ClN3O2S.C2H2O4/c1-14-3-4-16(13-17(14)18)24(22,23)21-7-5-15(6-8-21)20-11-9-19(2)10-12-20;3-1(4)2(5)6/h3-4,13,15H,5-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMQIBEUQMOMNSKL-UHFFFAOYSA-N
MW461.97 g/mol
LogP1.20
Rot. Bonds3

About 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperazine;oxalic acid

1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperazine;oxalic acid (PubChem CID 24762026) has the molecular formula C19H28ClN3O6S and a molecular weight of 461.97 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperazine;oxalic acid
PubChem CID24762026
Molecular FormulaC19H28ClN3O6S
Molecular Weight461.97 g/mol
Exact Mass461.14
IUPAC Name1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperazine;oxalic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C17H26ClN3O2S.C2H2O4/c1-14-3-4-16(13-17(14)18)24(22,23)21-7-5-15(6-8-21)20-11-9-19(2)10-12-20;3-1(4)2(5)6/h3-4,13,15H,5-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMQIBEUQMOMNSKL-UHFFFAOYSA-N
XLogP1.20
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperazine;oxalic acid?
The IUPAC name of 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperazine;oxalic acid (CID 24762026) is 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperazine;oxalic acid.
What is the SMILES notation for 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperazine;oxalic acid?
The canonical SMILES for 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperazine;oxalic acid is Cc1ccc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)cc1Cl.O=C(O)C(=O)O.
What is the InChIKey of 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperazine;oxalic acid?
The InChIKey is MQIBEUQMOMNSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2S.C2H2O4/c1-14-3-4-16(13-17(14)18)24(22,23)21-7-5-15(6-8-21)20-11-9-19(2)10-12-20;3-1(4)2(5)6/h3-4,13,15H,5-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperazine;oxalic acid?
1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperazine;oxalic acid has a molecular weight of 461.97 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperazine;oxalic acid is sourced from PubChem (CID 24762026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).