ethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate;oxalic acid

C21H31N3O8S — CID 2901541

IUPACethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H29N3O4S.C2H2O4/c1-3-26-19(23)21-10-8-17(9-11-21)20-12-14-22(15-13-20)27(24,25)18-6-4-16(2)5-7-18;3-1(4)2(5)6/h4-7,17H,3,8-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDCGKCSTZSJHRMS-UHFFFAOYSA-N
MW485.56 g/mol
LogP1.08
Rot. Bonds4

About ethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate;oxalic acid

ethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate;oxalic acid (PubChem CID 2901541) has the molecular formula C21H31N3O8S and a molecular weight of 485.56 g/mol. Its IUPAC name is ethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate;oxalic acid
PubChem CID2901541
Molecular FormulaC21H31N3O8S
Molecular Weight485.56 g/mol
Exact Mass485.18
IUPAC Nameethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H29N3O4S.C2H2O4/c1-3-26-19(23)21-10-8-17(9-11-21)20-12-14-22(15-13-20)27(24,25)18-6-4-16(2)5-7-18;3-1(4)2(5)6/h4-7,17H,3,8-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDCGKCSTZSJHRMS-UHFFFAOYSA-N
XLogP1.08
TPSA144.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 ethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate;oxalic acid?
The IUPAC name of ethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate;oxalic acid (CID 2901541) is ethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate;oxalic acid?
The canonical SMILES for ethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate;oxalic acid is CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate;oxalic acid?
The InChIKey is DCGKCSTZSJHRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S.C2H2O4/c1-3-26-19(23)21-10-8-17(9-11-21)20-12-14-22(15-13-20)27(24,25)18-6-4-16(2)5-7-18;3-1(4)2(5)6/h4-7,17H,3,8-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of ethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate;oxalic acid?
ethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate;oxalic acid has a molecular weight of 485.56 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate;oxalic acid is sourced from PubChem (CID 2901541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).