methyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate

C23H34N2O4S — CID 21476321

IUPACmethyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2CCC1(CS(=O)(=O)N1CCN(c3ccccc3C)CC1)C2(C)C
InChIInChI=1S/C23H34N2O4S/c1-17-7-5-6-8-20(17)24-11-13-25(14-12-24)30(27,28)16-23-10-9-18(22(23,2)3)15-19(23)21(26)29-4/h5-8,18-19H,9-16H2,1-4H3
InChIKeyULZDUZSMNMQTDO-UHFFFAOYSA-N
MW434.60 g/mol
LogP3.06
Rot. Bonds5

About methyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate

methyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21476321) has the molecular formula C23H34N2O4S and a molecular weight of 434.60 g/mol. Its IUPAC name is methyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID21476321
Molecular FormulaC23H34N2O4S
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC Namemethyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2CCC1(CS(=O)(=O)N1CCN(c3ccccc3C)CC1)C2(C)C
InChIInChI=1S/C23H34N2O4S/c1-17-7-5-6-8-20(17)24-11-13-25(14-12-24)30(27,28)16-23-10-9-18(22(23,2)3)15-19(23)21(26)29-4/h5-8,18-19H,9-16H2,1-4H3
InChIKeyULZDUZSMNMQTDO-UHFFFAOYSA-N
XLogP3.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 21476321) is methyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1CC2CCC1(CS(=O)(=O)N1CCN(c3ccccc3C)CC1)C2(C)C.
What is the InChIKey of methyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ULZDUZSMNMQTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-17-7-5-6-8-20(17)24-11-13-25(14-12-24)30(27,28)16-23-10-9-18(22(23,2)3)15-19(23)21(26)29-4/h5-8,18-19H,9-16H2,1-4H3.
What are the key properties of methyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate?
methyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 434.60 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21476321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).