7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2,2-dimethylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C23H32ClF2NO2S — CID 168907423

IUPAC7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2,2-dimethylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)(Cc1ccc(C2CCC(F)(F)CC2)c(Cl)c1)CN1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C23H32ClF2NO2S/c1-21(2,13-27-10-9-22(14-27)15-30(28,29)16-22)12-17-3-4-19(20(24)11-17)18-5-7-23(25,26)8-6-18/h3-4,11,18H,5-10,12-16H2,1-2H3
InChIKeyKGSCMCLFDRCCFB-UHFFFAOYSA-N
MW460.03 g/mol
LogP5.32
Rot. Bonds5

About 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2,2-dimethylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2,2-dimethylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907423) has the molecular formula C23H32ClF2NO2S and a molecular weight of 460.03 g/mol. Its IUPAC name is 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2,2-dimethylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2,2-dimethylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907423
Molecular FormulaC23H32ClF2NO2S
Molecular Weight460.03 g/mol
Exact Mass459.18
IUPAC Name7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2,2-dimethylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)(Cc1ccc(C2CCC(F)(F)CC2)c(Cl)c1)CN1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C23H32ClF2NO2S/c1-21(2,13-27-10-9-22(14-27)15-30(28,29)16-22)12-17-3-4-19(20(24)11-17)18-5-7-23(25,26)8-6-18/h3-4,11,18H,5-10,12-16H2,1-2H3
InChIKeyKGSCMCLFDRCCFB-UHFFFAOYSA-N
XLogP5.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.03
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2,2-dimethylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2,2-dimethylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2,2-dimethylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907423) is 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2,2-dimethylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2,2-dimethylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2,2-dimethylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is CC(C)(Cc1ccc(C2CCC(F)(F)CC2)c(Cl)c1)CN1CCC2(C1)CS(=O)(=O)C2.
What is the InChIKey of 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2,2-dimethylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is KGSCMCLFDRCCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClF2NO2S/c1-21(2,13-27-10-9-22(14-27)15-30(28,29)16-22)12-17-3-4-19(20(24)11-17)18-5-7-23(25,26)8-6-18/h3-4,11,18H,5-10,12-16H2,1-2H3.
What are the key properties of 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2,2-dimethylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2,2-dimethylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 460.03 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2,2-dimethylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).