(2R,6S)-4-(4-heptyl-2,3-dimethylphenyl)-2,6-dimethylmorpholine;3-heptyl-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptylphenyl)-2,3,6-trimethylmorpholine;7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-methyl-6-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;4-methyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;tris(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene

C163H266F3N4O21S9-3 — CID 158525877

IUPAC(2R,6S)-4-(4-heptyl-2,3-dimethylphenyl)-2,6-dimethylmorpholine;3-heptyl-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptylphenyl)-2,3,6-trimethylmorpholine;7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-methyl-6-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;4-methyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;tris(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)S(=O)(=O)CCCCCCCc1cccc2c1CCCC2.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CCCCCCCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(C)c1C.CCCCCCCc1ccc(N2C[C@H](C)O[C@H](C)C2C)cc1.CCCCCCCc1cccc(C(=O)NC(C)C)c1C.Cc1c(CCCCCCCS(=O)(=O)C(C)C)ccc2c1CCC2.Cc1c(CCCCCCCS(=O)(=O)C(C)C)ccc2c1OCCO2.Cc1c(CCCCCCCS(=O)(=O)C(C)C)ccc2ncsc12.Cc1cc(C(F)(F)F)ccc1CCCCCCCS(=O)(=O)C(C)C
InChIInChI=1S/C21H35NO.C20H33NO.2C20H32O2S.C19H30O4S.C18H27F3O2S.C18H27NO2S2.C18H29NO.3C3H8O2S/c1-6-7-8-9-10-11-20-12-13-21(19(5)18(20)4)22-14-16(2)23-17(3)15-22;1-5-6-7-8-9-10-19-11-13-20(14-12-19)21-15-16(2)22-18(4)17(21)3;1-16(2)23(21,22)15-8-6-4-5-7-10-18-13-14-19-11-9-12-20(19)17(18)3;1-17(2)23(21,22)16-9-5-3-4-6-11-18-13-10-14-19-12-7-8-15-20(18)19;1-15(2)24(20,21)14-8-6-4-5-7-9-17-10-11-18-19(16(17)3)23-13-12-22-18;1-14(2)24(22,23)12-8-6-4-5-7-9-16-10-11-17(13-15(16)3)18(19,20)21;1-14(2)23(20,21)12-8-6-4-5-7-9-16-10-11-17-18(15(16)3)22-13-19-17;1-5-6-7-8-9-11-16-12-10-13-17(15(16)4)18(20)19-14(2)3;3*1-3(2)6(4)5/h12-13,16-17H,6-11,14-15H2,1-5H3;11-14,16-18H,5-10,15H2,1-4H3;13-14,16H,4-12,15H2,1-3H3;10,13-14,17H,3-9,11-12,15-16H2,1-2H3;10-11,15H,4-9,12-14H2,1-3H3;10-11,13-14H,4-9,12H2,1-3H3;10-11,13-14H,4-9,12H2,1-3H3;10,12-14H,5-9,11H2,1-4H3,(H,19,20);3*3H,1-2H3,(H,4,5)/p-3/t16-,17+;16-,17?,18+;;;;;;;;;/m.0........./s1
InChIKeyZRHUIKVCRUZSMB-ADYFVJIRSA-K
MW2963.52 g/mol
LogP40.11
Rot. Bonds70

About (2R,6S)-4-(4-heptyl-2,3-dimethylphenyl)-2,6-dimethylmorpholine;3-heptyl-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptylphenyl)-2,3,6-trimethylmorpholine;7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-methyl-6-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;4-methyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;tris(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene

(2R,6S)-4-(4-heptyl-2,3-dimethylphenyl)-2,6-dimethylmorpholine;3-heptyl-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptylphenyl)-2,3,6-trimethylmorpholine;7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-methyl-6-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;4-methyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;tris(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 158525877) has the molecular formula C163H266F3N4O21S9-3 and a molecular weight of 2963.52 g/mol. Its IUPAC name is (2R,6S)-4-(4-heptyl-2,3-dimethylphenyl)-2,6-dimethylmorpholine;3-heptyl-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptylphenyl)-2,3,6-trimethylmorpholine;7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-methyl-6-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;4-methyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;tris(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(2R,6S)-4-(4-heptyl-2,3-dimethylphenyl)-2,6-dimethylmorpholine;3-heptyl-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptylphenyl)-2,3,6-trimethylmorpholine;7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-methyl-6-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;4-methyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;tris(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID158525877
Molecular FormulaC163H266F3N4O21S9-3
Molecular Weight2963.52 g/mol
Exact Mass2960.73
IUPAC Name(2R,6S)-4-(4-heptyl-2,3-dimethylphenyl)-2,6-dimethylmorpholine;3-heptyl-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptylphenyl)-2,3,6-trimethylmorpholine;7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-methyl-6-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;4-methyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;tris(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)S(=O)(=O)CCCCCCCc1cccc2c1CCCC2.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CCCCCCCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(C)c1C.CCCCCCCc1ccc(N2C[C@H](C)O[C@H](C)C2C)cc1.CCCCCCCc1cccc(C(=O)NC(C)C)c1C.Cc1c(CCCCCCCS(=O)(=O)C(C)C)ccc2c1CCC2.Cc1c(CCCCCCCS(=O)(=O)C(C)C)ccc2c1OCCO2.Cc1c(CCCCCCCS(=O)(=O)C(C)C)ccc2ncsc12.Cc1cc(C(F)(F)F)ccc1CCCCCCCS(=O)(=O)C(C)C
InChIInChI=1S/C21H35NO.C20H33NO.2C20H32O2S.C19H30O4S.C18H27F3O2S.C18H27NO2S2.C18H29NO.3C3H8O2S/c1-6-7-8-9-10-11-20-12-13-21(19(5)18(20)4)22-14-16(2)23-17(3)15-22;1-5-6-7-8-9-10-19-11-13-20(14-12-19)21-15-16(2)22-18(4)17(21)3;1-16(2)23(21,22)15-8-6-4-5-7-10-18-13-14-19-11-9-12-20(19)17(18)3;1-17(2)23(21,22)16-9-5-3-4-6-11-18-13-10-14-19-12-7-8-15-20(18)19;1-15(2)24(20,21)14-8-6-4-5-7-9-17-10-11-18-19(16(17)3)23-13-12-22-18;1-14(2)24(22,23)12-8-6-4-5-7-9-16-10-11-17(13-15(16)3)18(19,20)21;1-14(2)23(20,21)12-8-6-4-5-7-9-16-10-11-17-18(15(16)3)22-13-19-17;1-5-6-7-8-9-11-16-12-10-13-17(15(16)4)18(20)19-14(2)3;3*1-3(2)6(4)5/h12-13,16-17H,6-11,14-15H2,1-5H3;11-14,16-18H,5-10,15H2,1-4H3;13-14,16H,4-12,15H2,1-3H3;10,13-14,17H,3-9,11-12,15-16H2,1-2H3;10-11,15H,4-9,12-14H2,1-3H3;10-11,13-14H,4-9,12H2,1-3H3;10-11,13-14H,4-9,12H2,1-3H3;10,12-14H,5-9,11H2,1-4H3,(H,19,20);3*3H,1-2H3,(H,4,5)/p-3/t16-,17+;16-,17?,18+;;;;;;;;;/m.0........./s1
InChIKeyZRHUIKVCRUZSMB-ADYFVJIRSA-K
XLogP40.11
TPSA376.48 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds70
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002963.52
LogP ≤ 540.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

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': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze (2R,6S)-4-(4-heptyl-2,3-dimethylphenyl)-2,6-dimethylmorpholine;3-heptyl-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptylphenyl)-2,3,6-trimethylmorpholine;7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-methyl-6-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;4-methyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;tris(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

6-[2-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;6-[2-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2,3-dihydro-1,4-benzodioxine;5-[2-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2,3-dihydro-1H-indene;(2R,6S)-4-[4-[2-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,6-dimethylmorpholine;3-[2-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide;1-[2-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4-(trifluoromethyl)benzene;5-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-1,2,3,4-tetrahydronaphthalene
CID 157053781
6-(7-tert-butylsulfonylheptyl)-1-benzothiophene;6-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-1,3-benzothiazole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,5-dimethylphenyl]-2,3,6-trimethylmorpholine;1-(7-tert-butylsulfonylheptyl)-2,3-dimethyl-4-(trifluoromethyl)benzene;6-(7-tert-butylsulfonylheptyl)-7-methyl-1-benzothiophene;6-(7-tert-butylsulfonylheptyl)-3-methyl-2,3-dihydro-1,4-benzodioxine;1-(7-tert-butylsulfonylheptyl)-3-(trifluoromethyl)benzene;5-(7-tert-butylsulfonylheptyl)-1,2,3-trimethyl-2,3-dihydro-1H-indene
CID 157110256
6-(7-tert-butylsulfonylheptyl)-1-benzothiophene;6-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-1,3-benzothiazole;5-(7-tert-butylsulfonylheptyl)-1,4-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,5-dimethylphenyl]-2,3,6-trimethylmorpholine;1-(7-tert-butylsulfonylheptyl)-2,3-dimethyl-4-(trifluoromethyl)benzene;6-(7-tert-butylsulfonylheptyl)-7-methyl-1-benzothiophene;6-(7-tert-butylsulfonylheptyl)-3-methyl-2,3-dihydro-1,4-benzodioxine;1-(7-tert-butylsulfonylheptyl)-3-(trifluoromethyl)benzene;5-(7-tert-butylsulfonylheptyl)-1,2,3-trimethyl-2,3-dihydro-1H-indene
CID 157143636
CID 157242868
CID 157242868
2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)ethanone
CID 157293036
N-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfonylamino)benzamide;N-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-4-(propan-2-ylsulfonylamino)benzamide;N-(2,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-4-(propan-2-ylsulfonylamino)benzamide;N-(4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-4-(propan-2-ylsulfonylamino)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(propan-2-ylsulfonylamino)benzamide;N-[2-methyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)benzamide;4-(propan-2-ylsulfonylamino)-N-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)benzamide
CID 157322858
3-[[4-(tert-butylsulfonylamino)benzoyl]amino]-2-methyl-N-propan-2-ylbenzamide;4-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]benzamide;4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]benzamide;4-(tert-butylsulfonylamino)-N-(9H-fluoren-1-yl)benzamide;4-(tert-butylsulfonylamino)-N-(7-methyl-1,3-benzothiazol-6-yl)benzamide;4-(tert-butylsulfonylamino)-N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide;4-(tert-butylsulfonylamino)-N-(4-methyl-2,3-dihydro-1H-inden-5-yl)benzamide;4-(tert-butylsulfonylamino)-N-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)benzamide;4-(tert-butylsulfonylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]benzamide;4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]benzamide
CID 157492994
CID 157578846
CID 157578846
N-(7-methyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-(4-methyl-2,3-dihydro-1H-inden-5-yl)-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[2-methyl-3-(propan-2-ylcarbamoyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[2-methyl-4-(trifluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]piperidine-1-carboxamide
CID 157954062
1-(1-benzothiophen-6-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-(4,7-dimethyl-1,3-benzothiazol-6-yl)heptan-2-one;7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one;7-tert-butylsulfonyl-1-[2,3-dimethyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(7-methyl-1-benzothiophen-6-yl)heptan-2-one;7-tert-butylsulfonyl-1-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)heptan-2-one;7-tert-butylsulfonyl-1-[3-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one
CID 158069059
6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene
CID 158115980
1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2,3-dimethyl-4-(trifluoromethyl)benzene;4,7-dimethyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;(2R,6S)-4-[2,5-dimethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2,3,6-trimethylmorpholine;7-methyl-6-[2-(4-methylphenyl)ethyl]-1-benzothiophene;3-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;hexakis(2-methylpropane-2-sulfinate);1-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene;1,2,3-trimethyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene
CID 158171962

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-(4-heptyl-2,3-dimethylphenyl)-2,6-dimethylmorpholine;3-heptyl-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptylphenyl)-2,3,6-trimethylmorpholine;7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-methyl-6-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;4-methyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;tris(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (2R,6S)-4-(4-heptyl-2,3-dimethylphenyl)-2,6-dimethylmorpholine;3-heptyl-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptylphenyl)-2,3,6-trimethylmorpholine;7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-methyl-6-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;4-methyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;tris(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene (CID 158525877) is (2R,6S)-4-(4-heptyl-2,3-dimethylphenyl)-2,6-dimethylmorpholine;3-heptyl-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptylphenyl)-2,3,6-trimethylmorpholine;7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-methyl-6-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;4-methyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;tris(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (2R,6S)-4-(4-heptyl-2,3-dimethylphenyl)-2,6-dimethylmorpholine;3-heptyl-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptylphenyl)-2,3,6-trimethylmorpholine;7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-methyl-6-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;4-methyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;tris(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (2R,6S)-4-(4-heptyl-2,3-dimethylphenyl)-2,6-dimethylmorpholine;3-heptyl-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptylphenyl)-2,3,6-trimethylmorpholine;7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-methyl-6-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;4-methyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;tris(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene is CC(C)S(=O)(=O)CCCCCCCc1cccc2c1CCCC2.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CCCCCCCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(C)c1C.CCCCCCCc1ccc(N2C[C@H](C)O[C@H](C)C2C)cc1.CCCCCCCc1cccc(C(=O)NC(C)C)c1C.Cc1c(CCCCCCCS(=O)(=O)C(C)C)ccc2c1CCC2.Cc1c(CCCCCCCS(=O)(=O)C(C)C)ccc2c1OCCO2.Cc1c(CCCCCCCS(=O)(=O)C(C)C)ccc2ncsc12.Cc1cc(C(F)(F)F)ccc1CCCCCCCS(=O)(=O)C(C)C.
What is the InChIKey of (2R,6S)-4-(4-heptyl-2,3-dimethylphenyl)-2,6-dimethylmorpholine;3-heptyl-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptylphenyl)-2,3,6-trimethylmorpholine;7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-methyl-6-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;4-methyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;tris(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is ZRHUIKVCRUZSMB-ADYFVJIRSA-K. The full InChI is InChI=1S/C21H35NO.C20H33NO.2C20H32O2S.C19H30O4S.C18H27F3O2S.C18H27NO2S2.C18H29NO.3C3H8O2S/c1-6-7-8-9-10-11-20-12-13-21(19(5)18(20)4)22-14-16(2)23-17(3)15-22;1-5-6-7-8-9-10-19-11-13-20(14-12-19)21-15-16(2)22-18(4)17(21)3;1-16(2)23(21,22)15-8-6-4-5-7-10-18-13-14-19-11-9-12-20(19)17(18)3;1-17(2)23(21,22)16-9-5-3-4-6-11-18-13-10-14-19-12-7-8-15-20(18)19;1-15(2)24(20,21)14-8-6-4-5-7-9-17-10-11-18-19(16(17)3)23-13-12-22-18;1-14(2)24(22,23)12-8-6-4-5-7-9-16-10-11-17(13-15(16)3)18(19,20)21;1-14(2)23(20,21)12-8-6-4-5-7-9-16-10-11-17-18(15(16)3)22-13-19-17;1-5-6-7-8-9-11-16-12-10-13-17(15(16)4)18(20)19-14(2)3;3*1-3(2)6(4)5/h12-13,16-17H,6-11,14-15H2,1-5H3;11-14,16-18H,5-10,15H2,1-4H3;13-14,16H,4-12,15H2,1-3H3;10,13-14,17H,3-9,11-12,15-16H2,1-2H3;10-11,15H,4-9,12-14H2,1-3H3;10-11,13-14H,4-9,12H2,1-3H3;10-11,13-14H,4-9,12H2,1-3H3;10,12-14H,5-9,11H2,1-4H3,(H,19,20);3*3H,1-2H3,(H,4,5)/p-3/t16-,17+;16-,17?,18+;;;;;;;;;/m.0........./s1.
What are the key properties of (2R,6S)-4-(4-heptyl-2,3-dimethylphenyl)-2,6-dimethylmorpholine;3-heptyl-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptylphenyl)-2,3,6-trimethylmorpholine;7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-methyl-6-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;4-methyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;tris(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene?
(2R,6S)-4-(4-heptyl-2,3-dimethylphenyl)-2,6-dimethylmorpholine;3-heptyl-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptylphenyl)-2,3,6-trimethylmorpholine;7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-methyl-6-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;4-methyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;tris(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 2963.52 g/mol, XLogP of 40.11, 70 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-(4-heptyl-2,3-dimethylphenyl)-2,6-dimethylmorpholine;3-heptyl-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptylphenyl)-2,3,6-trimethylmorpholine;7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-methyl-6-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;4-methyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;tris(propane-2-sulfinate);5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 158525877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).