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

C19H26F2N2O4S — CID 168996180

IUPAC4-[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]morpholine
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1[C@@H]2CC[C@H]1CC(CN1CCOCC1)C2
InChIInChI=1S/C19H26F2N2O4S/c20-19(21)27-17-3-5-18(6-4-17)28(24,25)23-15-1-2-16(23)12-14(11-15)13-22-7-9-26-10-8-22/h3-6,14-16,19H,1-2,7-13H2/t14?,15-,16+
InChIKeyLRTHOSMVTIRAOT-MQVJKMGUSA-N
MW416.49 g/mol
LogP2.55
Rot. Bonds6

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

4-[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]morpholine (PubChem CID 168996180) has the molecular formula C19H26F2N2O4S and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]morpholine
PubChem CID168996180
Molecular FormulaC19H26F2N2O4S
Molecular Weight416.49 g/mol
Exact Mass416.16
IUPAC Name4-[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]morpholine
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1[C@@H]2CC[C@H]1CC(CN1CCOCC1)C2
InChIInChI=1S/C19H26F2N2O4S/c20-19(21)27-17-3-5-18(6-4-17)28(24,25)23-15-1-2-16(23)12-14(11-15)13-22-7-9-26-10-8-22/h3-6,14-16,19H,1-2,7-13H2/t14?,15-,16+
InChIKeyLRTHOSMVTIRAOT-MQVJKMGUSA-N
XLogP2.55
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxan-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane
CID 169161089
1-[8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylpyrrolidin-3-ol
CID 168996174
4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]morpholine
CID 110284722
4-[[8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]morpholine
CID 168996153
7-[4-(difluoromethoxy)phenyl]sulfonyl-3-morpholin-4-yl-1-oxa-7-azaspiro[3.5]nonane
CID 169143951
4-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]morpholine
CID 60540053
4-[[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methyl]morpholine
CID 110284728
[(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone
CID 98159340
1-[1-[4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidin-6-ide;hydrochloride
CID 159495314
N-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 2709465
(2S)-N-cyclopropyl-2-(4-morpholin-4-ylsulfonylphenoxy)propanamide
CID 41094222
3-(difluoromethoxy)-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 35979257

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]methyl]morpholine?
The IUPAC name of 4-[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]morpholine (CID 168996180) is 4-[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]morpholine is O=S(=O)(c1ccc(OC(F)F)cc1)N1[C@@H]2CC[C@H]1CC(CN1CCOCC1)C2.
What is the InChIKey of 4-[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]morpholine?
The InChIKey is LRTHOSMVTIRAOT-MQVJKMGUSA-N. The full InChI is InChI=1S/C19H26F2N2O4S/c20-19(21)27-17-3-5-18(6-4-17)28(24,25)23-15-1-2-16(23)12-14(11-15)13-22-7-9-26-10-8-22/h3-6,14-16,19H,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]methyl]morpholine?
4-[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]morpholine has a molecular weight of 416.49 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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]methyl]morpholine is sourced from PubChem (CID 168996180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).