(2R,6S)-4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,6-dimethylmorpholine;4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;(2S,6R)-2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-heptyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[2-(4-methylphenyl)ethyl]benzonitrile;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate

C157H207F3N5O19S7-5 — CID 158038824

IUPAC(2R,6S)-4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,6-dimethylmorpholine;4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;(2S,6R)-2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-heptyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[2-(4-methylphenyl)ethyl]benzonitrile;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(CCc2cccc(N3CCOCC3)c2)cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)S(=O)[O-].CCCCCCCc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O.C[C@@H]1CN(c2cccc(CCc3ccc(CS(=O)(=O)C(C)(C)C)cc3)c2)C[C@H](C)O1.Cc1ccc(CCc2ccc(C#N)cc2)cc1.Cc1ccc(CCc2ccc(C)cc2)cc1.Cc1ccc(CCc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)cc1.Cc1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C25H35NO3S.C23H31NO3S.C22H22F3NO2.C21H27NO.C16H15N.C16H18.C15H16.4C4H10O2S.C3H8O2S/c1-19-16-26(17-20(2)29-19)24-8-6-7-22(15-24)12-9-21-10-13-23(14-11-21)18-30(27,28)25(3,4)5;1-23(2,3)28(25,26)18-21-11-8-19(9-12-21)7-10-20-5-4-6-22(17-20)24-13-15-27-16-14-24;1-2-3-4-5-6-7-15-8-13-18-19(14-15)21(28)26(20(18)27)17-11-9-16(10-12-17)22(23,24)25;1-16-4-6-19(7-5-16)8-9-20-10-12-21(13-11-20)22-14-17(2)23-18(3)15-22;1-13-2-4-14(5-3-13)6-7-15-8-10-16(12-17)11-9-15;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;1-13-7-9-15(10-8-13)12-11-14-5-3-2-4-6-14;4*1-4(2,3)7(5)6;1-3(2)6(4)5/h6-8,10-11,13-15,19-20H,9,12,16-18H2,1-5H3;4-6,8-9,11-12,17H,7,10,13-16,18H2,1-3H3;8-14H,2-7H2,1H3;4-7,10-13,17-18H,8-9,14-15H2,1-3H3;2-5,8-11H,6-7H2,1H3;3-10H,11-12H2,1-2H3;2-10H,11-12H2,1H3;4*1-3H3,(H,5,6);3H,1-2H3,(H,4,5)/p-5/t19-,20+;;;17-,18+;;;;;;;;
InChIKeyFLQDLDHAHDHXLT-XNBIAROMSA-I
MW2749.86 g/mol
LogP33.68
Rot. Bonds33

About (2R,6S)-4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,6-dimethylmorpholine;4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;(2S,6R)-2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-heptyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[2-(4-methylphenyl)ethyl]benzonitrile;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate

(2R,6S)-4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,6-dimethylmorpholine;4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;(2S,6R)-2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-heptyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[2-(4-methylphenyl)ethyl]benzonitrile;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate (PubChem CID 158038824) has the molecular formula C157H207F3N5O19S7-5 and a molecular weight of 2749.86 g/mol. Its IUPAC name is (2R,6S)-4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,6-dimethylmorpholine;4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;(2S,6R)-2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-heptyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[2-(4-methylphenyl)ethyl]benzonitrile;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate.

Molecular Properties

Compound Name(2R,6S)-4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,6-dimethylmorpholine;4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;(2S,6R)-2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-heptyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[2-(4-methylphenyl)ethyl]benzonitrile;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate
PubChem CID158038824
Molecular FormulaC157H207F3N5O19S7-5
Molecular Weight2749.86 g/mol
Exact Mass2747.34
IUPAC Name(2R,6S)-4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,6-dimethylmorpholine;4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;(2S,6R)-2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-heptyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[2-(4-methylphenyl)ethyl]benzonitrile;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(CCc2cccc(N3CCOCC3)c2)cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)S(=O)[O-].CCCCCCCc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O.C[C@@H]1CN(c2cccc(CCc3ccc(CS(=O)(=O)C(C)(C)C)cc3)c2)C[C@H](C)O1.Cc1ccc(CCc2ccc(C#N)cc2)cc1.Cc1ccc(CCc2ccc(C)cc2)cc1.Cc1ccc(CCc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)cc1.Cc1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C25H35NO3S.C23H31NO3S.C22H22F3NO2.C21H27NO.C16H15N.C16H18.C15H16.4C4H10O2S.C3H8O2S/c1-19-16-26(17-20(2)29-19)24-8-6-7-22(15-24)12-9-21-10-13-23(14-11-21)18-30(27,28)25(3,4)5;1-23(2,3)28(25,26)18-21-11-8-19(9-12-21)7-10-20-5-4-6-22(17-20)24-13-15-27-16-14-24;1-2-3-4-5-6-7-15-8-13-18-19(14-15)21(28)26(20(18)27)17-11-9-16(10-12-17)22(23,24)25;1-16-4-6-19(7-5-16)8-9-20-10-12-21(13-11-20)22-14-17(2)23-18(3)15-22;1-13-2-4-14(5-3-13)6-7-15-8-10-16(12-17)11-9-15;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;1-13-7-9-15(10-8-13)12-11-14-5-3-2-4-6-14;4*1-4(2,3)7(5)6;1-3(2)6(4)5/h6-8,10-11,13-15,19-20H,9,12,16-18H2,1-5H3;4-6,8-9,11-12,17H,7,10,13-16,18H2,1-3H3;8-14H,2-7H2,1H3;4-7,10-13,17-18H,8-9,14-15H2,1-3H3;2-5,8-11H,6-7H2,1H3;3-10H,11-12H2,1-2H3;2-10H,11-12H2,1H3;4*1-3H3,(H,5,6);3H,1-2H3,(H,4,5)/p-5/t19-,20+;;;17-,18+;;;;;;;;
InChIKeyFLQDLDHAHDHXLT-XNBIAROMSA-I
XLogP33.68
TPSA367.51 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002749.86
LogP ≤ 533.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze (2R,6S)-4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,6-dimethylmorpholine;4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;(2S,6R)-2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-heptyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[2-(4-methylphenyl)ethyl]benzonitrile;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate 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 (2R,6S)-4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,6-dimethylmorpholine;4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;(2S,6R)-2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-heptyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[2-(4-methylphenyl)ethyl]benzonitrile;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate?
The IUPAC name of (2R,6S)-4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,6-dimethylmorpholine;4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;(2S,6R)-2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-heptyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[2-(4-methylphenyl)ethyl]benzonitrile;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate (CID 158038824) is (2R,6S)-4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,6-dimethylmorpholine;4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;(2S,6R)-2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-heptyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[2-(4-methylphenyl)ethyl]benzonitrile;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate.
What is the SMILES notation for (2R,6S)-4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,6-dimethylmorpholine;4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;(2S,6R)-2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-heptyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[2-(4-methylphenyl)ethyl]benzonitrile;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate?
The canonical SMILES for (2R,6S)-4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,6-dimethylmorpholine;4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;(2S,6R)-2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-heptyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[2-(4-methylphenyl)ethyl]benzonitrile;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate is CC(C)(C)S(=O)(=O)Cc1ccc(CCc2cccc(N3CCOCC3)c2)cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)S(=O)[O-].CCCCCCCc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O.C[C@@H]1CN(c2cccc(CCc3ccc(CS(=O)(=O)C(C)(C)C)cc3)c2)C[C@H](C)O1.Cc1ccc(CCc2ccc(C#N)cc2)cc1.Cc1ccc(CCc2ccc(C)cc2)cc1.Cc1ccc(CCc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)cc1.Cc1ccc(CCc2ccccc2)cc1.
What is the InChIKey of (2R,6S)-4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,6-dimethylmorpholine;4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;(2S,6R)-2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-heptyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[2-(4-methylphenyl)ethyl]benzonitrile;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate?
The InChIKey is FLQDLDHAHDHXLT-XNBIAROMSA-I. The full InChI is InChI=1S/C25H35NO3S.C23H31NO3S.C22H22F3NO2.C21H27NO.C16H15N.C16H18.C15H16.4C4H10O2S.C3H8O2S/c1-19-16-26(17-20(2)29-19)24-8-6-7-22(15-24)12-9-21-10-13-23(14-11-21)18-30(27,28)25(3,4)5;1-23(2,3)28(25,26)18-21-11-8-19(9-12-21)7-10-20-5-4-6-22(17-20)24-13-15-27-16-14-24;1-2-3-4-5-6-7-15-8-13-18-19(14-15)21(28)26(20(18)27)17-11-9-16(10-12-17)22(23,24)25;1-16-4-6-19(7-5-16)8-9-20-10-12-21(13-11-20)22-14-17(2)23-18(3)15-22;1-13-2-4-14(5-3-13)6-7-15-8-10-16(12-17)11-9-15;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;1-13-7-9-15(10-8-13)12-11-14-5-3-2-4-6-14;4*1-4(2,3)7(5)6;1-3(2)6(4)5/h6-8,10-11,13-15,19-20H,9,12,16-18H2,1-5H3;4-6,8-9,11-12,17H,7,10,13-16,18H2,1-3H3;8-14H,2-7H2,1H3;4-7,10-13,17-18H,8-9,14-15H2,1-3H3;2-5,8-11H,6-7H2,1H3;3-10H,11-12H2,1-2H3;2-10H,11-12H2,1H3;4*1-3H3,(H,5,6);3H,1-2H3,(H,4,5)/p-5/t19-,20+;;;17-,18+;;;;;;;;.
What are the key properties of (2R,6S)-4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,6-dimethylmorpholine;4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;(2S,6R)-2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-heptyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[2-(4-methylphenyl)ethyl]benzonitrile;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate?
(2R,6S)-4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,6-dimethylmorpholine;4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;(2S,6R)-2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-heptyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[2-(4-methylphenyl)ethyl]benzonitrile;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate has a molecular weight of 2749.86 g/mol, XLogP of 33.68, 33 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,6-dimethylmorpholine;4-[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;(2S,6R)-2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine;5-heptyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-(2-phenylethyl)benzene;4-[2-(4-methylphenyl)ethyl]benzonitrile;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate is sourced from PubChem (CID 158038824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).