N-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-1-methylsulfonylmethanesulfonamide

C23H27F3N2O5S2 — CID 143454475

IUPACN-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](CO1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C23H27F3N2O5S2/c1-34(29,30)14-35(31,32)27-12-17-8-9-18-20(13-33-17)19-11-16(23(24,25)26)7-10-21(19)28-22(18)15-5-3-2-4-6-15/h2-7,10-11,17-18,20,22,27-28H,8-9,12-14H2,1H3/t17-,18-,20+,22+/m1/s1
InChIKeyBJVYDASNJSFNEN-VFSLUADLSA-N
MW532.61 g/mol
LogP3.67
Rot. Bonds6

About N-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-1-methylsulfonylmethanesulfonamide

N-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-1-methylsulfonylmethanesulfonamide (PubChem CID 143454475) has the molecular formula C23H27F3N2O5S2 and a molecular weight of 532.61 g/mol. Its IUPAC name is N-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-1-methylsulfonylmethanesulfonamide
PubChem CID143454475
Molecular FormulaC23H27F3N2O5S2
Molecular Weight532.61 g/mol
Exact Mass532.13
IUPAC NameN-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](CO1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C23H27F3N2O5S2/c1-34(29,30)14-35(31,32)27-12-17-8-9-18-20(13-33-17)19-11-16(23(24,25)26)7-10-21(19)28-22(18)15-5-3-2-4-6-15/h2-7,10-11,17-18,20,22,27-28H,8-9,12-14H2,1H3/t17-,18-,20+,22+/m1/s1
InChIKeyBJVYDASNJSFNEN-VFSLUADLSA-N
XLogP3.67
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-1-methylsulfonylmethanesulfonamide with MolForge

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Related Compounds

N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-methylsulfonylmethanesulfonamide
CID 59777754
N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(ethylamino)propane-1-sulfonamide
CID 59778002
N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]ethenesulfonamide
CID 11989214
1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-methylhydrazine
CID 59777911
1-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-methylpropane-1,2-diamine
CID 59777923
1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol
CID 143454319
[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine
CID 59777920
(2R,4aS,5R,10bS)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956767
[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 143069925
3-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 59777726
N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 58956416
(2S,4aS,5R,10bS)-2-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 59777691

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-1-methylsulfonylmethanesulfonamide (CID 143454475) is N-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-1-methylsulfonylmethanesulfonamide is CS(=O)(=O)CS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](CO1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of N-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is BJVYDASNJSFNEN-VFSLUADLSA-N. The full InChI is InChI=1S/C23H27F3N2O5S2/c1-34(29,30)14-35(31,32)27-12-17-8-9-18-20(13-33-17)19-11-16(23(24,25)26)7-10-21(19)28-22(18)15-5-3-2-4-6-15/h2-7,10-11,17-18,20,22,27-28H,8-9,12-14H2,1H3/t17-,18-,20+,22+/m1/s1.
What are the key properties of N-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-1-methylsulfonylmethanesulfonamide?
N-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 532.61 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 143454475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).