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-(4-methylpiperazin-1-yl)ethanesulfonamide

C27H35F3N4O3S — CID 59777759

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]-2-(4-methylpiperazin-1-yl)ethanesulfonamide
SMILESCN1CCN(CCS(=O)(=O)NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C27H35F3N4O3S/c1-33-11-13-34(14-12-33)15-16-38(35,36)31-18-21-8-9-22-25(19-5-3-2-4-6-19)32-24-10-7-20(27(28,29)30)17-23(24)26(22)37-21/h2-7,10,17,21-22,25-26,31-32H,8-9,11-16,18H2,1H3/t21-,22+,25+,26+/m1/s1
InChIKeyZJKJGGAVDMGROL-HRHCJDDBSA-N
MW552.66 g/mol
LogP3.88
Rot. Bonds7

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]-2-(4-methylpiperazin-1-yl)ethanesulfonamide

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-(4-methylpiperazin-1-yl)ethanesulfonamide (PubChem CID 59777759) has the molecular formula C27H35F3N4O3S and a molecular weight of 552.66 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]-2-(4-methylpiperazin-1-yl)ethanesulfonamide.

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]-2-(4-methylpiperazin-1-yl)ethanesulfonamide
PubChem CID59777759
Molecular FormulaC27H35F3N4O3S
Molecular Weight552.66 g/mol
Exact Mass552.24
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]-2-(4-methylpiperazin-1-yl)ethanesulfonamide
SMILESCN1CCN(CCS(=O)(=O)NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C27H35F3N4O3S/c1-33-11-13-34(14-12-33)15-16-38(35,36)31-18-21-8-9-22-25(19-5-3-2-4-6-19)32-24-10-7-20(27(28,29)30)17-23(24)26(22)37-21/h2-7,10,17,21-22,25-26,31-32H,8-9,11-16,18H2,1H3/t21-,22+,25+,26+/m1/s1
InChIKeyZJKJGGAVDMGROL-HRHCJDDBSA-N
XLogP3.88
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 53.88
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]-2-(4-methylpiperazin-1-yl)ethanesulfonamide 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]-2-(4-methylpiperazin-1-yl)ethanesulfonamide?
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]-2-(4-methylpiperazin-1-yl)ethanesulfonamide (CID 59777759) 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]-2-(4-methylpiperazin-1-yl)ethanesulfonamide.
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]-2-(4-methylpiperazin-1-yl)ethanesulfonamide?
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]-2-(4-methylpiperazin-1-yl)ethanesulfonamide is CN1CCN(CCS(=O)(=O)NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.
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]-2-(4-methylpiperazin-1-yl)ethanesulfonamide?
The InChIKey is ZJKJGGAVDMGROL-HRHCJDDBSA-N. The full InChI is InChI=1S/C27H35F3N4O3S/c1-33-11-13-34(14-12-33)15-16-38(35,36)31-18-21-8-9-22-25(19-5-3-2-4-6-19)32-24-10-7-20(27(28,29)30)17-23(24)26(22)37-21/h2-7,10,17,21-22,25-26,31-32H,8-9,11-16,18H2,1H3/t21-,22+,25+,26+/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]-2-(4-methylpiperazin-1-yl)ethanesulfonamide?
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-(4-methylpiperazin-1-yl)ethanesulfonamide has a molecular weight of 552.66 g/mol, XLogP of 3.88, 7 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]-2-(4-methylpiperazin-1-yl)ethanesulfonamide is sourced from PubChem (CID 59777759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).