1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid

C21H28N2O6S — CID 17366414

IUPAC1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H26N2O2S.C2H2O4/c1-15-2-6-19(7-3-15)24(22,23)21-10-8-20(9-11-21)14-18-13-16-4-5-17(18)12-16;3-1(4)2(5)6/h2-7,16-18H,8-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyGDFIZEWONOIWJQ-UHFFFAOYSA-N
MW436.53 g/mol
LogP1.67
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid

1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid (PubChem CID 17366414) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
PubChem CID17366414
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H26N2O2S.C2H2O4/c1-15-2-6-19(7-3-15)24(22,23)21-10-8-20(9-11-21)14-18-13-16-4-5-17(18)12-16;3-1(4)2(5)6/h2-7,16-18H,8-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyGDFIZEWONOIWJQ-UHFFFAOYSA-N
XLogP1.67
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-2-yl-4-(toluene-4-sulfonyl)-piperazine
CID 17366248
1-(3-Phenyl-propyl)-4-(propane-1-sulfonyl)-piperazine
CID 647298
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]benzenesulfonamide;oxalic acid
CID 16196789
N-[1-(4-benzylpiperidin-1-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide;oxalic acid
CID 16196802
1-(2,4-Dimethylphenyl)sulfonyl-4-(2-phenylethyl)piperazine;oxalic acid
CID 16251799
1-(Bicyclo[2.2.1]hept-5-EN-2-ylmethyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 2881348
1-(Benzenesulfonyl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 17365984
1-[(4-Ethylphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
CID 17365986
1-(Benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
CID 17366153

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid (CID 17366414) is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid is Cc1ccc(S(=O)(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
The InChIKey is GDFIZEWONOIWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S.C2H2O4/c1-15-2-6-19(7-3-15)24(22,23)21-10-8-20(9-11-21)14-18-13-16-4-5-17(18)12-16;3-1(4)2(5)6/h2-7,16-18H,8-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid has a molecular weight of 436.53 g/mol, XLogP of 1.67, 4 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]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid is sourced from PubChem (CID 17366414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).