ethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate;oxalic acid

C22H30N2O8S — CID 647403

IUPACethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate;oxalic acid
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC3CC=CCC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H28N2O4S.C2H2O4/c1-2-26-20(23)18-8-10-19(11-9-18)27(24,25)22-14-12-21(13-15-22)16-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-4,8-11,17H,2,5-7,12-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyFLTGDRUBDRAZTK-UHFFFAOYSA-N
MW482.56 g/mol
LogP1.68
Rot. Bonds6

About ethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate;oxalic acid

ethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate;oxalic acid (PubChem CID 647403) has the molecular formula C22H30N2O8S and a molecular weight of 482.56 g/mol. Its IUPAC name is ethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate;oxalic acid.

Molecular Properties

Compound Nameethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate;oxalic acid
PubChem CID647403
Molecular FormulaC22H30N2O8S
Molecular Weight482.56 g/mol
Exact Mass482.17
IUPAC Nameethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate;oxalic acid
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC3CC=CCC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H28N2O4S.C2H2O4/c1-2-26-20(23)18-8-10-19(11-9-18)27(24,25)22-14-12-21(13-15-22)16-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-4,8-11,17H,2,5-7,12-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyFLTGDRUBDRAZTK-UHFFFAOYSA-N
XLogP1.68
TPSA141.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate;oxalic acid?
The IUPAC name of ethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate;oxalic acid (CID 647403) is ethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate;oxalic acid.
What is the SMILES notation for ethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate;oxalic acid?
The canonical SMILES for ethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate;oxalic acid is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC3CC=CCC3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate;oxalic acid?
The InChIKey is FLTGDRUBDRAZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S.C2H2O4/c1-2-26-20(23)18-8-10-19(11-9-18)27(24,25)22-14-12-21(13-15-22)16-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-4,8-11,17H,2,5-7,12-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of ethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate;oxalic acid?
ethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate;oxalic acid has a molecular weight of 482.56 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate;oxalic acid is sourced from PubChem (CID 647403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).