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

C21H30N2O3S — CID 2990213

IUPAC7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2=O)C3(C)C)CC1
InChIInChI=1S/C21H30N2O3S/c1-16-6-4-5-7-18(16)22-10-12-23(13-11-22)27(25,26)15-21-9-8-17(14-19(21)24)20(21,2)3/h4-7,17H,8-15H2,1-3H3
InChIKeyTZHZUCUJVSBWEW-UHFFFAOYSA-N
MW390.55 g/mol
LogP2.84
Rot. Bonds4

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

7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 2990213) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID2990213
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2=O)C3(C)C)CC1
InChIInChI=1S/C21H30N2O3S/c1-16-6-4-5-7-18(16)22-10-12-23(13-11-22)27(25,26)15-21-9-8-17(14-19(21)24)20(21,2)3/h4-7,17H,8-15H2,1-3H3
InChIKeyTZHZUCUJVSBWEW-UHFFFAOYSA-N
XLogP2.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 2990213) is 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2=O)C3(C)C)CC1.
What is the InChIKey of 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is TZHZUCUJVSBWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-16-6-4-5-7-18(16)22-10-12-23(13-11-22)27(25,26)15-21-9-8-17(14-19(21)24)20(21,2)3/h4-7,17H,8-15H2,1-3H3.
What are the key properties of 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 390.55 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 2990213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).