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

C22H30ClF2NO2S — CID 168907669

IUPAC7-[(2S)-3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESC[C@@H](Cc1ccc(C2CCC(F)(F)CC2)c(Cl)c1)CN1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C22H30ClF2NO2S/c1-16(12-26-9-8-21(13-26)14-29(27,28)15-21)10-17-2-3-19(20(23)11-17)18-4-6-22(24,25)7-5-18/h2-3,11,16,18H,4-10,12-15H2,1H3/t16-/m0/s1
InChIKeyGYFPEAHKSSBDJV-INIZCTEOSA-N
MW446.00 g/mol
LogP4.93
Rot. Bonds5

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

7-[(2S)-3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907669) has the molecular formula C22H30ClF2NO2S and a molecular weight of 446.00 g/mol. Its IUPAC name is 7-[(2S)-3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[(2S)-3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907669
Molecular FormulaC22H30ClF2NO2S
Molecular Weight446.00 g/mol
Exact Mass445.17
IUPAC Name7-[(2S)-3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESC[C@@H](Cc1ccc(C2CCC(F)(F)CC2)c(Cl)c1)CN1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C22H30ClF2NO2S/c1-16(12-26-9-8-21(13-26)14-29(27,28)15-21)10-17-2-3-19(20(23)11-17)18-4-6-22(24,25)7-5-18/h2-3,11,16,18H,4-10,12-15H2,1H3/t16-/m0/s1
InChIKeyGYFPEAHKSSBDJV-INIZCTEOSA-N
XLogP4.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.00
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[(2S)-3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907669) is 7-[(2S)-3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[(2S)-3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[(2S)-3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is C[C@@H](Cc1ccc(C2CCC(F)(F)CC2)c(Cl)c1)CN1CCC2(C1)CS(=O)(=O)C2.
What is the InChIKey of 7-[(2S)-3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is GYFPEAHKSSBDJV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30ClF2NO2S/c1-16(12-26-9-8-21(13-26)14-29(27,28)15-21)10-17-2-3-19(20(23)11-17)18-4-6-22(24,25)7-5-18/h2-3,11,16,18H,4-10,12-15H2,1H3/t16-/m0/s1.
What are the key properties of 7-[(2S)-3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[(2S)-3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 446.00 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-3-[3-chloro-4-(4,4-difluorocyclohexyl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).