4-[[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]oxan-4-ol

C20H28F2N2O5S — CID 168996220

IUPAC4-[[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]oxan-4-ol
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1[C@@H]2CC[C@H]1CC(NCC1(O)CCOCC1)C2
InChIInChI=1S/C20H28F2N2O5S/c21-19(22)29-17-3-5-18(6-4-17)30(26,27)24-15-1-2-16(24)12-14(11-15)23-13-20(25)7-9-28-10-8-20/h3-6,14-16,19,23,25H,1-2,7-13H2/t14?,15-,16+
InChIKeyQMGJXSNEWTZSRG-MQVJKMGUSA-N
MW446.52 g/mol
LogP2.10
Rot. Bonds7

About 4-[[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]oxan-4-ol

4-[[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]oxan-4-ol (PubChem CID 168996220) has the molecular formula C20H28F2N2O5S and a molecular weight of 446.52 g/mol. Its IUPAC name is 4-[[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]oxan-4-ol
PubChem CID168996220
Molecular FormulaC20H28F2N2O5S
Molecular Weight446.52 g/mol
Exact Mass446.17
IUPAC Name4-[[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]oxan-4-ol
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1[C@@H]2CC[C@H]1CC(NCC1(O)CCOCC1)C2
InChIInChI=1S/C20H28F2N2O5S/c21-19(22)29-17-3-5-18(6-4-17)30(26,27)24-15-1-2-16(24)12-14(11-15)23-13-20(25)7-9-28-10-8-20/h3-6,14-16,19,23,25H,1-2,7-13H2/t14?,15-,16+
InChIKeyQMGJXSNEWTZSRG-MQVJKMGUSA-N
XLogP2.10
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]oxan-4-ol 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 4-[[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]oxan-4-ol (CID 168996220) is 4-[[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]oxan-4-ol is O=S(=O)(c1ccc(OC(F)F)cc1)N1[C@@H]2CC[C@H]1CC(NCC1(O)CCOCC1)C2.
What is the InChIKey of 4-[[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]oxan-4-ol?
The InChIKey is QMGJXSNEWTZSRG-MQVJKMGUSA-N. The full InChI is InChI=1S/C20H28F2N2O5S/c21-19(22)29-17-3-5-18(6-4-17)30(26,27)24-15-1-2-16(24)12-14(11-15)23-13-20(25)7-9-28-10-8-20/h3-6,14-16,19,23,25H,1-2,7-13H2/t14?,15-,16+.
What are the key properties of 4-[[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]oxan-4-ol?
4-[[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]oxan-4-ol has a molecular weight of 446.52 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]oxan-4-ol is sourced from PubChem (CID 168996220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).