1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C20H26Cl2N2O3S — CID 2989050

IUPAC1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3cc(Cl)ccc3Cl)CC1)C(=O)C2
InChIInChI=1S/C20H26Cl2N2O3S/c1-19(2)14-5-6-20(19,18(25)11-14)13-28(26,27)24-9-7-23(8-10-24)17-12-15(21)3-4-16(17)22/h3-4,12,14H,5-11,13H2,1-2H3
InChIKeySXEPUCNUHGLCHC-UHFFFAOYSA-N
MW445.41 g/mol
LogP3.84
Rot. Bonds4

About 1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 2989050) has the molecular formula C20H26Cl2N2O3S and a molecular weight of 445.41 g/mol. Its IUPAC name is 1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID2989050
Molecular FormulaC20H26Cl2N2O3S
Molecular Weight445.41 g/mol
Exact Mass444.10
IUPAC Name1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3cc(Cl)ccc3Cl)CC1)C(=O)C2
InChIInChI=1S/C20H26Cl2N2O3S/c1-19(2)14-5-6-20(19,18(25)11-14)13-28(26,27)24-9-7-23(8-10-24)17-12-15(21)3-4-16(17)22/h3-4,12,14H,5-11,13H2,1-2H3
InChIKeySXEPUCNUHGLCHC-UHFFFAOYSA-N
XLogP3.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 2989050) is 1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3cc(Cl)ccc3Cl)CC1)C(=O)C2.
What is the InChIKey of 1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is SXEPUCNUHGLCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O3S/c1-19(2)14-5-6-20(19,18(25)11-14)13-28(26,27)24-9-7-23(8-10-24)17-12-15(21)3-4-16(17)22/h3-4,12,14H,5-11,13H2,1-2H3.
What are the key properties of 1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 445.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 2989050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).