(2R,6S)-4-[2,5-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;6-heptyl-1-benzothiophene;6-heptyl-4,7-dimethyl-1,3-benzothiazole;1-heptyl-2,3-dimethyl-4-(trifluoromethyl)benzene;6-heptyl-7-methyl-1-benzothiophene;6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-3-(trifluoromethyl)benzene;heptakis(propane-2-sulfinate);1,2,3-trimethyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene

C178H286F6N3O22S12-7 — CID 159564573

IUPAC(2R,6S)-4-[2,5-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;6-heptyl-1-benzothiophene;6-heptyl-4,7-dimethyl-1,3-benzothiazole;1-heptyl-2,3-dimethyl-4-(trifluoromethyl)benzene;6-heptyl-7-methyl-1-benzothiophene;6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-3-(trifluoromethyl)benzene;heptakis(propane-2-sulfinate);1,2,3-trimethyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene
SMILESCC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1c2ccc(CCCCCCCS(=O)(=O)C(C)C)cc2C(C)C1C.CCCCCCCc1cc(C)c2ncsc2c1C.CCCCCCCc1ccc(C(F)(F)F)c(C)c1C.CCCCCCCc1ccc2c(c1)OC(C)CO2.CCCCCCCc1ccc2ccsc2c1.CCCCCCCc1ccc2ccsc2c1C.CCCCCCCc1cccc(C(=O)NC(C)C)c1.CCCCCCCc1cccc(C(F)(F)F)c1.Cc1cc(N2C[C@H](C)O[C@H](C)C2C)c(C)cc1CCCCCCCS(=O)(=O)C(C)C
InChIInChI=1S/C25H43NO3S.C22H36O2S.C17H27NO.C16H23F3.C16H23NS.C16H24O2.C16H22S.C15H20S.C14H19F3.7C3H8O2S/c1-18(2)30(27,28)14-12-10-8-9-11-13-24-15-20(4)25(16-19(24)3)26-17-21(5)29-23(7)22(26)6;1-16(2)25(23,24)14-10-8-6-7-9-11-20-12-13-21-18(4)17(3)19(5)22(21)15-20;1-4-5-6-7-8-10-15-11-9-12-16(13-15)17(19)18-14(2)3;1-4-5-6-7-8-9-14-10-11-15(16(17,18)19)13(3)12(14)2;1-4-5-6-7-8-9-14-10-12(2)15-16(13(14)3)18-11-17-15;1-3-4-5-6-7-8-14-9-10-15-16(11-14)18-13(2)12-17-15;1-3-4-5-6-7-8-14-9-10-15-11-12-17-16(15)13(14)2;1-2-3-4-5-6-7-13-8-9-14-10-11-16-15(14)12-13;1-2-3-4-5-6-8-12-9-7-10-13(11-12)14(15,16)17;7*1-3(2)6(4)5/h15-16,18,21-23H,8-14,17H2,1-7H3;12-13,15-19H,6-11,14H2,1-5H3;9,11-14H,4-8,10H2,1-3H3,(H,18,19);10-11H,4-9H2,1-3H3;10-11H,4-9H2,1-3H3;9-11,13H,3-8,12H2,1-2H3;9-12H,3-8H2,1-2H3;8-12H,2-7H2,1H3;7,9-11H,2-6,8H2,1H3;7*3H,1-2H3,(H,4,5)/p-7/t21-,22?,23+;;;;;;;;;;;;;;;/m0.............../s1
InChIKeyAQHVEBZLPJGEDO-NKZGTWIMSA-G
MW3319.04 g/mol
LogP49.71
Rot. Bonds70

About (2R,6S)-4-[2,5-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;6-heptyl-1-benzothiophene;6-heptyl-4,7-dimethyl-1,3-benzothiazole;1-heptyl-2,3-dimethyl-4-(trifluoromethyl)benzene;6-heptyl-7-methyl-1-benzothiophene;6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-3-(trifluoromethyl)benzene;heptakis(propane-2-sulfinate);1,2,3-trimethyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene

(2R,6S)-4-[2,5-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;6-heptyl-1-benzothiophene;6-heptyl-4,7-dimethyl-1,3-benzothiazole;1-heptyl-2,3-dimethyl-4-(trifluoromethyl)benzene;6-heptyl-7-methyl-1-benzothiophene;6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-3-(trifluoromethyl)benzene;heptakis(propane-2-sulfinate);1,2,3-trimethyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene (PubChem CID 159564573) has the molecular formula C178H286F6N3O22S12-7 and a molecular weight of 3319.04 g/mol. Its IUPAC name is (2R,6S)-4-[2,5-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;6-heptyl-1-benzothiophene;6-heptyl-4,7-dimethyl-1,3-benzothiazole;1-heptyl-2,3-dimethyl-4-(trifluoromethyl)benzene;6-heptyl-7-methyl-1-benzothiophene;6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-3-(trifluoromethyl)benzene;heptakis(propane-2-sulfinate);1,2,3-trimethyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name(2R,6S)-4-[2,5-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;6-heptyl-1-benzothiophene;6-heptyl-4,7-dimethyl-1,3-benzothiazole;1-heptyl-2,3-dimethyl-4-(trifluoromethyl)benzene;6-heptyl-7-methyl-1-benzothiophene;6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-3-(trifluoromethyl)benzene;heptakis(propane-2-sulfinate);1,2,3-trimethyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene
PubChem CID159564573
Molecular FormulaC178H286F6N3O22S12-7
Molecular Weight3319.04 g/mol
Exact Mass3315.79
IUPAC Name(2R,6S)-4-[2,5-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;6-heptyl-1-benzothiophene;6-heptyl-4,7-dimethyl-1,3-benzothiazole;1-heptyl-2,3-dimethyl-4-(trifluoromethyl)benzene;6-heptyl-7-methyl-1-benzothiophene;6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-3-(trifluoromethyl)benzene;heptakis(propane-2-sulfinate);1,2,3-trimethyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene
SMILESCC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1c2ccc(CCCCCCCS(=O)(=O)C(C)C)cc2C(C)C1C.CCCCCCCc1cc(C)c2ncsc2c1C.CCCCCCCc1ccc(C(F)(F)F)c(C)c1C.CCCCCCCc1ccc2c(c1)OC(C)CO2.CCCCCCCc1ccc2ccsc2c1.CCCCCCCc1ccc2ccsc2c1C.CCCCCCCc1cccc(C(=O)NC(C)C)c1.CCCCCCCc1cccc(C(F)(F)F)c1.Cc1cc(N2C[C@H](C)O[C@H](C)C2C)c(C)cc1CCCCCCCS(=O)(=O)C(C)C
InChIInChI=1S/C25H43NO3S.C22H36O2S.C17H27NO.C16H23F3.C16H23NS.C16H24O2.C16H22S.C15H20S.C14H19F3.7C3H8O2S/c1-18(2)30(27,28)14-12-10-8-9-11-13-24-15-20(4)25(16-19(24)3)26-17-21(5)29-23(7)22(26)6;1-16(2)25(23,24)14-10-8-6-7-9-11-20-12-13-21-18(4)17(3)19(5)22(21)15-20;1-4-5-6-7-8-10-15-11-9-12-16(13-15)17(19)18-14(2)3;1-4-5-6-7-8-9-14-10-11-15(16(17,18)19)13(3)12(14)2;1-4-5-6-7-8-9-14-10-12(2)15-16(13(14)3)18-11-17-15;1-3-4-5-6-7-8-14-9-10-15-16(11-14)18-13(2)12-17-15;1-3-4-5-6-7-8-14-9-10-15-11-12-17-16(15)13(14)2;1-2-3-4-5-6-7-13-8-9-14-10-11-16-15(14)12-13;1-2-3-4-5-6-8-12-9-7-10-13(11-12)14(15,16)17;7*1-3(2)6(4)5/h15-16,18,21-23H,8-14,17H2,1-7H3;12-13,15-19H,6-11,14H2,1-5H3;9,11-14H,4-8,10H2,1-3H3,(H,18,19);10-11H,4-9H2,1-3H3;10-11H,4-9H2,1-3H3;9-11,13H,3-8,12H2,1-2H3;9-12H,3-8H2,1-2H3;8-12H,2-7H2,1H3;7,9-11H,2-6,8H2,1H3;7*3H,1-2H3,(H,4,5)/p-7/t21-,22?,23+;;;;;;;;;;;;;;;/m0.............../s1
InChIKeyAQHVEBZLPJGEDO-NKZGTWIMSA-G
XLogP49.71
TPSA422.11 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds70
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003319.04
LogP ≤ 549.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze (2R,6S)-4-[2,5-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;6-heptyl-1-benzothiophene;6-heptyl-4,7-dimethyl-1,3-benzothiazole;1-heptyl-2,3-dimethyl-4-(trifluoromethyl)benzene;6-heptyl-7-methyl-1-benzothiophene;6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-3-(trifluoromethyl)benzene;heptakis(propane-2-sulfinate);1,2,3-trimethyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[2,5-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;6-heptyl-1-benzothiophene;6-heptyl-4,7-dimethyl-1,3-benzothiazole;1-heptyl-2,3-dimethyl-4-(trifluoromethyl)benzene;6-heptyl-7-methyl-1-benzothiophene;6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-3-(trifluoromethyl)benzene;heptakis(propane-2-sulfinate);1,2,3-trimethyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene?
The IUPAC name of (2R,6S)-4-[2,5-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;6-heptyl-1-benzothiophene;6-heptyl-4,7-dimethyl-1,3-benzothiazole;1-heptyl-2,3-dimethyl-4-(trifluoromethyl)benzene;6-heptyl-7-methyl-1-benzothiophene;6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-3-(trifluoromethyl)benzene;heptakis(propane-2-sulfinate);1,2,3-trimethyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene (CID 159564573) is (2R,6S)-4-[2,5-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;6-heptyl-1-benzothiophene;6-heptyl-4,7-dimethyl-1,3-benzothiazole;1-heptyl-2,3-dimethyl-4-(trifluoromethyl)benzene;6-heptyl-7-methyl-1-benzothiophene;6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-3-(trifluoromethyl)benzene;heptakis(propane-2-sulfinate);1,2,3-trimethyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene.
What is the SMILES notation for (2R,6S)-4-[2,5-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;6-heptyl-1-benzothiophene;6-heptyl-4,7-dimethyl-1,3-benzothiazole;1-heptyl-2,3-dimethyl-4-(trifluoromethyl)benzene;6-heptyl-7-methyl-1-benzothiophene;6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-3-(trifluoromethyl)benzene;heptakis(propane-2-sulfinate);1,2,3-trimethyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene?
The canonical SMILES for (2R,6S)-4-[2,5-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;6-heptyl-1-benzothiophene;6-heptyl-4,7-dimethyl-1,3-benzothiazole;1-heptyl-2,3-dimethyl-4-(trifluoromethyl)benzene;6-heptyl-7-methyl-1-benzothiophene;6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-3-(trifluoromethyl)benzene;heptakis(propane-2-sulfinate);1,2,3-trimethyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene is CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1c2ccc(CCCCCCCS(=O)(=O)C(C)C)cc2C(C)C1C.CCCCCCCc1cc(C)c2ncsc2c1C.CCCCCCCc1ccc(C(F)(F)F)c(C)c1C.CCCCCCCc1ccc2c(c1)OC(C)CO2.CCCCCCCc1ccc2ccsc2c1.CCCCCCCc1ccc2ccsc2c1C.CCCCCCCc1cccc(C(=O)NC(C)C)c1.CCCCCCCc1cccc(C(F)(F)F)c1.Cc1cc(N2C[C@H](C)O[C@H](C)C2C)c(C)cc1CCCCCCCS(=O)(=O)C(C)C.
What is the InChIKey of (2R,6S)-4-[2,5-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;6-heptyl-1-benzothiophene;6-heptyl-4,7-dimethyl-1,3-benzothiazole;1-heptyl-2,3-dimethyl-4-(trifluoromethyl)benzene;6-heptyl-7-methyl-1-benzothiophene;6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-3-(trifluoromethyl)benzene;heptakis(propane-2-sulfinate);1,2,3-trimethyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene?
The InChIKey is AQHVEBZLPJGEDO-NKZGTWIMSA-G. The full InChI is InChI=1S/C25H43NO3S.C22H36O2S.C17H27NO.C16H23F3.C16H23NS.C16H24O2.C16H22S.C15H20S.C14H19F3.7C3H8O2S/c1-18(2)30(27,28)14-12-10-8-9-11-13-24-15-20(4)25(16-19(24)3)26-17-21(5)29-23(7)22(26)6;1-16(2)25(23,24)14-10-8-6-7-9-11-20-12-13-21-18(4)17(3)19(5)22(21)15-20;1-4-5-6-7-8-10-15-11-9-12-16(13-15)17(19)18-14(2)3;1-4-5-6-7-8-9-14-10-11-15(16(17,18)19)13(3)12(14)2;1-4-5-6-7-8-9-14-10-12(2)15-16(13(14)3)18-11-17-15;1-3-4-5-6-7-8-14-9-10-15-16(11-14)18-13(2)12-17-15;1-3-4-5-6-7-8-14-9-10-15-11-12-17-16(15)13(14)2;1-2-3-4-5-6-7-13-8-9-14-10-11-16-15(14)12-13;1-2-3-4-5-6-8-12-9-7-10-13(11-12)14(15,16)17;7*1-3(2)6(4)5/h15-16,18,21-23H,8-14,17H2,1-7H3;12-13,15-19H,6-11,14H2,1-5H3;9,11-14H,4-8,10H2,1-3H3,(H,18,19);10-11H,4-9H2,1-3H3;10-11H,4-9H2,1-3H3;9-11,13H,3-8,12H2,1-2H3;9-12H,3-8H2,1-2H3;8-12H,2-7H2,1H3;7,9-11H,2-6,8H2,1H3;7*3H,1-2H3,(H,4,5)/p-7/t21-,22?,23+;;;;;;;;;;;;;;;/m0.............../s1.
What are the key properties of (2R,6S)-4-[2,5-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;6-heptyl-1-benzothiophene;6-heptyl-4,7-dimethyl-1,3-benzothiazole;1-heptyl-2,3-dimethyl-4-(trifluoromethyl)benzene;6-heptyl-7-methyl-1-benzothiophene;6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-3-(trifluoromethyl)benzene;heptakis(propane-2-sulfinate);1,2,3-trimethyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene?
(2R,6S)-4-[2,5-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;6-heptyl-1-benzothiophene;6-heptyl-4,7-dimethyl-1,3-benzothiazole;1-heptyl-2,3-dimethyl-4-(trifluoromethyl)benzene;6-heptyl-7-methyl-1-benzothiophene;6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-3-(trifluoromethyl)benzene;heptakis(propane-2-sulfinate);1,2,3-trimethyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene has a molecular weight of 3319.04 g/mol, XLogP of 49.71, 70 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[2,5-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;6-heptyl-1-benzothiophene;6-heptyl-4,7-dimethyl-1,3-benzothiazole;1-heptyl-2,3-dimethyl-4-(trifluoromethyl)benzene;6-heptyl-7-methyl-1-benzothiophene;6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine;3-heptyl-N-propan-2-ylbenzamide;1-heptyl-3-(trifluoromethyl)benzene;heptakis(propane-2-sulfinate);1,2,3-trimethyl-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene is sourced from PubChem (CID 159564573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).