N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide

C27H37F3N4O3S — CID 70801427

IUPACN-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-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]3C2C=CC=CC2)CC1
InChIInChI=1S/C27H37F3N4O3S/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/h2-5,7,10,17,19,21-22,25-26,31-32H,6,8-9,11-16,18H2,1H3/t19?,21-,22+,25+,26+/m1/s1
InChIKeyWFMDZNPHZCJDDE-LEZPQXETSA-N
MW554.68 g/mol
LogP3.63
Rot. Bonds7

About N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-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,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-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 70801427) has the molecular formula C27H37F3N4O3S and a molecular weight of 554.68 g/mol. Its IUPAC name is N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-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,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-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 CID70801427
Molecular FormulaC27H37F3N4O3S
Molecular Weight554.68 g/mol
Exact Mass554.25
IUPAC NameN-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-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]3C2C=CC=CC2)CC1
InChIInChI=1S/C27H37F3N4O3S/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/h2-5,7,10,17,19,21-22,25-26,31-32H,6,8-9,11-16,18H2,1H3/t19?,21-,22+,25+,26+/m1/s1
InChIKeyWFMDZNPHZCJDDE-LEZPQXETSA-N
XLogP3.63
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-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

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 N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-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,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-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 70801427) is N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-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,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-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,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-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]3C2C=CC=CC2)CC1.
What is the InChIKey of N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-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 WFMDZNPHZCJDDE-LEZPQXETSA-N. The full InChI is InChI=1S/C27H37F3N4O3S/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/h2-5,7,10,17,19,21-22,25-26,31-32H,6,8-9,11-16,18H2,1H3/t19?,21-,22+,25+,26+/m1/s1.
What are the key properties of N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-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,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-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 554.68 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-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 70801427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).