ethyl 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid

C24H31N3O8S — CID 11948899

IUPACethyl 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H29N3O4S.C2H2O4/c1-2-29-22(26)24-11-9-20(10-12-24)23-13-15-25(16-14-23)30(27,28)21-8-7-18-5-3-4-6-19(18)17-21;3-1(4)2(5)6/h3-8,17,20H,2,9-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyITUWFMHVUAJSKI-UHFFFAOYSA-N
MW521.59 g/mol
LogP1.92
Rot. Bonds4

About ethyl 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid

ethyl 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid (PubChem CID 11948899) has the molecular formula C24H31N3O8S and a molecular weight of 521.59 g/mol. Its IUPAC name is ethyl 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid
PubChem CID11948899
Molecular FormulaC24H31N3O8S
Molecular Weight521.59 g/mol
Exact Mass521.18
IUPAC Nameethyl 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H29N3O4S.C2H2O4/c1-2-29-22(26)24-11-9-20(10-12-24)23-13-15-25(16-14-23)30(27,28)21-8-7-18-5-3-4-6-19(18)17-21;3-1(4)2(5)6/h3-8,17,20H,2,9-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyITUWFMHVUAJSKI-UHFFFAOYSA-N
XLogP1.92
TPSA144.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 51.92
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-naphthalen-2-ylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid?
The IUPAC name of ethyl 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid (CID 11948899) is ethyl 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid?
The canonical SMILES for ethyl 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid is CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid?
The InChIKey is ITUWFMHVUAJSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S.C2H2O4/c1-2-29-22(26)24-11-9-20(10-12-24)23-13-15-25(16-14-23)30(27,28)21-8-7-18-5-3-4-6-19(18)17-21;3-1(4)2(5)6/h3-8,17,20H,2,9-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of ethyl 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid?
ethyl 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid has a molecular weight of 521.59 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid is sourced from PubChem (CID 11948899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).