7-[4-(3,4-difluorophenyl)cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C18H23F2NO2S — CID 168907119

IUPAC7-[4-(3,4-difluorophenyl)cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(C3CCC(c4ccc(F)c(F)c4)CC3)C2)C1
InChIInChI=1S/C18H23F2NO2S/c19-16-6-3-14(9-17(16)20)13-1-4-15(5-2-13)21-8-7-18(10-21)11-24(22,23)12-18/h3,6,9,13,15H,1-2,4-5,7-8,10-12H2
InChIKeyQBJVZDDNYOKHOX-UHFFFAOYSA-N
MW355.45 g/mol
LogP3.11
Rot. Bonds2

About 7-[4-(3,4-difluorophenyl)cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[4-(3,4-difluorophenyl)cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907119) has the molecular formula C18H23F2NO2S and a molecular weight of 355.45 g/mol. Its IUPAC name is 7-[4-(3,4-difluorophenyl)cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[4-(3,4-difluorophenyl)cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907119
Molecular FormulaC18H23F2NO2S
Molecular Weight355.45 g/mol
Exact Mass355.14
IUPAC Name7-[4-(3,4-difluorophenyl)cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(C3CCC(c4ccc(F)c(F)c4)CC3)C2)C1
InChIInChI=1S/C18H23F2NO2S/c19-16-6-3-14(9-17(16)20)13-1-4-15(5-2-13)21-8-7-18(10-21)11-24(22,23)12-18/h3,6,9,13,15H,1-2,4-5,7-8,10-12H2
InChIKeyQBJVZDDNYOKHOX-UHFFFAOYSA-N
XLogP3.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[4-(3,4-difluorophenyl)cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide with MolForge

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Related Compounds

US20240398781, Example 1D
CID 168906971
US20240398781, Example 1C
CID 168907086
US20240398781, Example 1A
CID 168907121
US20240398781, Example 77A
CID 168907160
US20240398781, Example 3A
CID 168907187
US20240398781, Example 1B
CID 168907249
US20240400579, Example 128A
CID 168907384
US20240400579, Example 212B
CID 168907413
US20240400579, Example 216A
CID 168907482
US20240400579, Example 216B
CID 168907498
US20240400579, Example 122B
CID 168907511
US20240400579, Example 128B
CID 168907525

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,4-difluorophenyl)cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[4-(3,4-difluorophenyl)cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907119) is 7-[4-(3,4-difluorophenyl)cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[4-(3,4-difluorophenyl)cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[4-(3,4-difluorophenyl)cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is O=S1(=O)CC2(CCN(C3CCC(c4ccc(F)c(F)c4)CC3)C2)C1.
What is the InChIKey of 7-[4-(3,4-difluorophenyl)cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is QBJVZDDNYOKHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO2S/c19-16-6-3-14(9-17(16)20)13-1-4-15(5-2-13)21-8-7-18(10-21)11-24(22,23)12-18/h3,6,9,13,15H,1-2,4-5,7-8,10-12H2.
What are the key properties of 7-[4-(3,4-difluorophenyl)cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[4-(3,4-difluorophenyl)cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 355.45 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3,4-difluorophenyl)cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).