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

C22H25F3N2O5S2 — CID 59777754

IUPACN-[[(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
SMILESCS(=O)(=O)CS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C22H25F3N2O5S2/c1-33(28,29)13-34(30,31)26-12-16-8-9-17-20(14-5-3-2-4-6-14)27-19-10-7-15(22(23,24)25)11-18(19)21(17)32-16/h2-7,10-11,16-17,20-21,26-27H,8-9,12-13H2,1H3/t16-,17+,20+,21+/m1/s1
InChIKeyGKURAHSFTZBZRA-SEONNTABSA-N
MW518.58 g/mol
LogP3.63
Rot. Bonds6

About 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

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 (PubChem CID 59777754) has the molecular formula C22H25F3N2O5S2 and a molecular weight of 518.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID59777754
Molecular FormulaC22H25F3N2O5S2
Molecular Weight518.58 g/mol
Exact Mass518.12
IUPAC NameN-[[(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
SMILESCS(=O)(=O)CS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C22H25F3N2O5S2/c1-33(28,29)13-34(30,31)26-12-16-8-9-17-20(14-5-3-2-4-6-14)27-19-10-7-15(22(23,24)25)11-18(19)21(17)32-16/h2-7,10-11,16-17,20-21,26-27H,8-9,12-13H2,1H3/t16-,17+,20+,21+/m1/s1
InChIKeyGKURAHSFTZBZRA-SEONNTABSA-N
XLogP3.63
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)CS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of 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?
The InChIKey is GKURAHSFTZBZRA-SEONNTABSA-N. The full InChI is InChI=1S/C22H25F3N2O5S2/c1-33(28,29)13-34(30,31)26-12-16-8-9-17-20(14-5-3-2-4-6-14)27-19-10-7-15(22(23,24)25)11-18(19)21(17)32-16/h2-7,10-11,16-17,20-21,26-27H,8-9,12-13H2,1H3/t16-,17+,20+,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 518.58 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59777754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).