1-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid

C20H28N2O6S — CID 17366248

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CC4CCC3C4)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H26N2O2S.C2H2O4/c1-14-2-6-17(7-3-14)23(21,22)20-10-8-19(9-11-20)18-13-15-4-5-16(18)12-15;3-1(4)2(5)6/h2-3,6-7,15-16,18H,4-5,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyYUJNOSHPQRLIBR-UHFFFAOYSA-N
MW424.52 g/mol
LogP1.65
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid

1-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid (PubChem CID 17366248) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
PubChem CID17366248
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CC4CCC3C4)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H26N2O2S.C2H2O4/c1-14-2-6-17(7-3-14)23(21,22)20-10-8-19(9-11-20)18-13-15-4-5-16(18)12-15;3-1(4)2(5)6/h2-3,6-7,15-16,18H,4-5,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyYUJNOSHPQRLIBR-UHFFFAOYSA-N
XLogP1.65
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine;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

Related Compounds

1-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-4-(4-fluoro-benzenesulfonyl)-piperazine
CID 2902280
1-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-4-(toluene-4-sulfonyl)-piperazine
CID 17366414
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(phenylsulfonyl)piperazine oxalate
CID 2878415
1-Benzenesulfonyl-4-(3-methyl-cyclohexyl)-piperazine
CID 2881352
N-[1-(4-benzylpiperidin-1-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide;oxalic acid
CID 16196802
4-Bicyclo[2.2.1]hept-2-yl-1-[(4-methylphenyl)sulfonyl]piperazine
CID 2881652
1-(Bicyclo[2.2.1]heptan-2-yl)-4-(naphthalen-2-ylsulfonyl)piperazine oxalate
CID 52998126
1-(3-Methylcyclohexyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
CID 2880192
1-(4-Methylphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
CID 2901426
1-(Benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
CID 2901913
4-Methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine;oxalic acid
CID 2911560
1-(Benzenesulfonyl)-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 17365930

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid (CID 17366248) is 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid is Cc1ccc(S(=O)(=O)N2CCN(C3CC4CCC3C4)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
The InChIKey is YUJNOSHPQRLIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S.C2H2O4/c1-14-2-6-17(7-3-14)23(21,22)20-10-8-19(9-11-20)18-13-15-4-5-16(18)12-15;3-1(4)2(5)6/h2-3,6-7,15-16,18H,4-5,8-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
1-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid has a molecular weight of 424.52 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid is sourced from PubChem (CID 17366248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).