2-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanylidene]ethanamine

C23H35N3O2S — CID 70050352

IUPAC2-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanylidene]ethanamine
SMILESCc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2=CCN)C3(C)C)CC1
InChIInChI=1S/C23H35N3O2S/c1-18-6-4-5-7-21(18)25-12-14-26(15-13-25)29(27,28)17-23-10-8-19(22(23,2)3)16-20(23)9-11-24/h4-7,9,19H,8,10-17,24H2,1-3H3
InChIKeyZVNBPILDIJOITF-UHFFFAOYSA-N
MW417.62 g/mol
LogP3.16
Rot. Bonds5

About 2-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanylidene]ethanamine

2-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanylidene]ethanamine (PubChem CID 70050352) has the molecular formula C23H35N3O2S and a molecular weight of 417.62 g/mol. Its IUPAC name is 2-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanylidene]ethanamine.

Molecular Properties

Compound Name2-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanylidene]ethanamine
PubChem CID70050352
Molecular FormulaC23H35N3O2S
Molecular Weight417.62 g/mol
Exact Mass417.24
IUPAC Name2-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanylidene]ethanamine
SMILESCc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2=CCN)C3(C)C)CC1
InChIInChI=1S/C23H35N3O2S/c1-18-6-4-5-7-21(18)25-12-14-26(15-13-25)29(27,28)17-23-10-8-19(22(23,2)3)16-20(23)9-11-24/h4-7,9,19H,8,10-17,24H2,1-3H3
InChIKeyZVNBPILDIJOITF-UHFFFAOYSA-N
XLogP3.16
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanylidene]ethanamine?
The IUPAC name of 2-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanylidene]ethanamine (CID 70050352) is 2-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanylidene]ethanamine.
What is the SMILES notation for 2-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanylidene]ethanamine?
The canonical SMILES for 2-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanylidene]ethanamine is Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2=CCN)C3(C)C)CC1.
What is the InChIKey of 2-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanylidene]ethanamine?
The InChIKey is ZVNBPILDIJOITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2S/c1-18-6-4-5-7-21(18)25-12-14-26(15-13-25)29(27,28)17-23-10-8-19(22(23,2)3)16-20(23)9-11-24/h4-7,9,19H,8,10-17,24H2,1-3H3.
What are the key properties of 2-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanylidene]ethanamine?
2-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanylidene]ethanamine has a molecular weight of 417.62 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanylidene]ethanamine is sourced from PubChem (CID 70050352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).