4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene;5-ethyl-2-(2-methylpropyl)isoindole-1,3-dione;methylcyclohexane;5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);propane-2-sulfinate;propan-2-ylsulfonylmethylcyclohexane

C137H222N2O20S6-4 — CID 159672023

About 4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene;5-ethyl-2-(2-methylpropyl)isoindole-1,3-dione;methylcyclohexane;5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);propane-2-sulfinate;propan-2-ylsulfonylmethylcyclohexane

4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene;5-ethyl-2-(2-methylpropyl)isoindole-1,3-dione;methylcyclohexane;5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);propane-2-sulfinate;propan-2-ylsulfonylmethylcyclohexane (PubChem CID 159672023) has the molecular formula C137H222N2O20S6-4 and a molecular weight of 2409.68 g/mol. Its IUPAC name is 4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene;5-ethyl-2-(2-methylpropyl)isoindole-1,3-dione;methylcyclohexane;5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);propane-2-sulfinate;propan-2-ylsulfonylmethylcyclohexane.

Molecular Properties

• Compound Name: 4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene;5-ethyl-2-(2-methylpropyl)isoindole-1,3-dione;methylcyclohexane;5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);propane-2-sulfinate;propan-2-ylsulfonylmethylcyclohexane
• PubChem CID: 159672023
• Molecular Formula: C137H222N2O20S6-4
• Molecular Weight: 2409.68 g/mol
• Exact Mass: 2407.48
• IUPAC Name: 4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene;5-ethyl-2-(2-methylpropyl)isoindole-1,3-dione;methylcyclohexane;5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);propane-2-sulfinate;propan-2-ylsulfonylmethylcyclohexane
• SMILES: CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)S(=O)(=O)CC1CCCCC1.CC(C)S(=O)[O-].CC1CCC(CCc2ccc(C3(O)CCOCC3)cc2)CC1.CC1CCC(CCc2ccc(C3CCOCC3)cc2)CC1.CC1CCC(CCc2ccc3occc3c2)CC1.CC1CCCCC1.CCc1ccc(OC(C)(C)C)cc1.CCc1ccc2c(c1)C(=O)N(CC(C)C)C2=O.Cc1cc(C(=O)NC(C)C)ccc1CCCCCCCS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C22H37NO3S.C20H30O2.C20H30O.C17H22O.C14H17NO2.C12H18O.C10H20O2S.C7H14.3C4H10O2S.C3H8O2S/c1-17(2)23-21(24)20-14-13-19(18(3)16-20)12-10-8-7-9-11-15-27(25,26)22(4,5)6;1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)20(21)12-14-22-15-13-20;1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)20-12-14-21-15-13-20;1-13-2-4-14(5-3-13)6-7-15-8-9-17-16(12-15)10-11-18-17;1-4-10-5-6-11-12(7-10)14(17)15(13(11)16)8-9(2)3;1-5-10-6-8-11(9-7-10)13-12(2,3)4;1-9(2)13(11,12)8-10-6-4-3-5-7-10;1-7-5-3-2-4-6-7;3*1-4(2,3)7(5)6;1-3(2)6(4)5/h13-14,16-17H,7-12,15H2,1-6H3,(H,23,24);8-11,16-17,21H,2-7,12-15H2,1H3;8-11,16-17,20H,2-7,12-15H2,1H3;8-14H,2-7H2,1H3;5-7,9H,4,8H2,1-3H3;6-9H,5H2,1-4H3;9-10H,3-8H2,1-2H3;7H,2-6H2,1H3;3*1-3H3,(H,5,6);3H,1-2H3,(H,4,5)/p-4
• InChIKey: VKBJHOSGKHCCCT-UHFFFAOYSA-J
• XLogP: 32.98
• TPSA: 356.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2409.68
LogP ≤ 5	32.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene;5-ethyl-2-(2-methylpropyl)isoindole-1,3-dione;methylcyclohexane;5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);propane-2-sulfinate;propan-2-ylsulfonylmethylcyclohexane?

The IUPAC name of 4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene;5-ethyl-2-(2-methylpropyl)isoindole-1,3-dione;methylcyclohexane;5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);propane-2-sulfinate;propan-2-ylsulfonylmethylcyclohexane (CID 159672023) is 4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene;5-ethyl-2-(2-methylpropyl)isoindole-1,3-dione;methylcyclohexane;5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);propane-2-sulfinate;propan-2-ylsulfonylmethylcyclohexane.

What is the SMILES notation for 4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene;5-ethyl-2-(2-methylpropyl)isoindole-1,3-dione;methylcyclohexane;5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);propane-2-sulfinate;propan-2-ylsulfonylmethylcyclohexane?

The canonical SMILES for 4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene;5-ethyl-2-(2-methylpropyl)isoindole-1,3-dione;methylcyclohexane;5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);propane-2-sulfinate;propan-2-ylsulfonylmethylcyclohexane is CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)S(=O)(=O)CC1CCCCC1.CC(C)S(=O)[O-].CC1CCC(CCc2ccc(C3(O)CCOCC3)cc2)CC1.CC1CCC(CCc2ccc(C3CCOCC3)cc2)CC1.CC1CCC(CCc2ccc3occc3c2)CC1.CC1CCCCC1.CCc1ccc(OC(C)(C)C)cc1.CCc1ccc2c(c1)C(=O)N(CC(C)C)C2=O.Cc1cc(C(=O)NC(C)C)ccc1CCCCCCCS(=O)(=O)C(C)(C)C.

What is the InChIKey of 4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene;5-ethyl-2-(2-methylpropyl)isoindole-1,3-dione;methylcyclohexane;5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);propane-2-sulfinate;propan-2-ylsulfonylmethylcyclohexane?

The InChIKey is VKBJHOSGKHCCCT-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H37NO3S.C20H30O2.C20H30O.C17H22O.C14H17NO2.C12H18O.C10H20O2S.C7H14.3C4H10O2S.C3H8O2S/c1-17(2)23-21(24)20-14-13-19(18(3)16-20)12-10-8-7-9-11-15-27(25,26)22(4,5)6;1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)20(21)12-14-22-15-13-20;1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)20-12-14-21-15-13-20;1-13-2-4-14(5-3-13)6-7-15-8-9-17-16(12-15)10-11-18-17;1-4-10-5-6-11-12(7-10)14(17)15(13(11)16)8-9(2)3;1-5-10-6-8-11(9-7-10)13-12(2,3)4;1-9(2)13(11,12)8-10-6-4-3-5-7-10;1-7-5-3-2-4-6-7;3*1-4(2,3)7(5)6;1-3(2)6(4)5/h13-14,16-17H,7-12,15H2,1-6H3,(H,23,24);8-11,16-17,21H,2-7,12-15H2,1H3;8-11,16-17,20H,2-7,12-15H2,1H3;8-14H,2-7H2,1H3;5-7,9H,4,8H2,1-3H3;6-9H,5H2,1-4H3;9-10H,3-8H2,1-2H3;7H,2-6H2,1H3;3*1-3H3,(H,5,6);3H,1-2H3,(H,4,5)/p-4.

What are the key properties of 4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene;5-ethyl-2-(2-methylpropyl)isoindole-1,3-dione;methylcyclohexane;5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);propane-2-sulfinate;propan-2-ylsulfonylmethylcyclohexane?

4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene;5-ethyl-2-(2-methylpropyl)isoindole-1,3-dione;methylcyclohexane;5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);propane-2-sulfinate;propan-2-ylsulfonylmethylcyclohexane has a molecular weight of 2409.68 g/mol, XLogP of 32.98, 30 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene;5-ethyl-2-(2-methylpropyl)isoindole-1,3-dione;methylcyclohexane;5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);propane-2-sulfinate;propan-2-ylsulfonylmethylcyclohexane is sourced from PubChem (CID 159672023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).