1-(tert-butylsulfonylmethyl)-4-[2-(4-cyclopentyloxyphenyl)ethyl]benzene;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]thiophene;3-[[4-[2-(4-cyclopentyloxyphenyl)ethyl]cyclohexyl]amino]propane-1-sulfinate;2-[2-(4-methylcyclohexyl)ethyl]-5-(trifluoromethyl)pyridine;propane-2-sulfinate;3-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinate

C127H169F6N4O15S7-3 — CID 161445954

IUPAC1-(tert-butylsulfonylmethyl)-4-[2-(4-cyclopentyloxyphenyl)ethyl]benzene;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]thiophene;3-[[4-[2-(4-cyclopentyloxyphenyl)ethyl]cyclohexyl]amino]propane-1-sulfinate;2-[2-(4-methylcyclohexyl)ethyl]-5-(trifluoromethyl)pyridine;propane-2-sulfinate;3-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinate
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc(-c3cccs3)cc2)cc1.CC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc(-c3ncco3)cc2)cc1.CC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc(OC3CCCC3)cc2)cc1.CC(C)S(=O)[O-].CC1CCC(CCc2ccc(C(F)(F)F)cn2)CC1.O=S([O-])CCCNC1CCC(CCc2ccc(C(F)(F)F)cc2)CC1.O=S([O-])CCCNC1CCC(CCc2ccc(OC3CCCC3)cc2)CC1
InChIInChI=1S/C24H32O3S.C23H26O2S2.C22H25NO3S.C22H35NO3S.C18H26F3NO2S.C15H20F3N.C3H8O2S/c1-24(2,3)28(25,26)18-21-12-10-19(11-13-21)8-9-20-14-16-23(17-15-20)27-22-6-4-5-7-22;1-23(2,3)27(24,25)17-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)22-5-4-16-26-22;1-22(2,3)27(24,25)16-19-8-6-17(7-9-19)4-5-18-10-12-20(13-11-18)21-23-14-15-26-21;24-27(25)17-3-16-23-20-12-8-18(9-13-20)6-7-19-10-14-22(15-11-19)26-21-4-1-2-5-21;19-18(20,21)16-8-4-14(5-9-16)2-3-15-6-10-17(11-7-15)22-12-1-13-25(23)24;1-11-2-4-12(5-3-11)6-8-14-9-7-13(10-19-14)15(16,17)18;1-3(2)6(4)5/h10-17,22H,4-9,18H2,1-3H3;4-5,8-16H,6-7,17H2,1-3H3;6-15H,4-5,16H2,1-3H3;10-11,14-15,18,20-21,23H,1-9,12-13,16-17H2,(H,24,25);4-5,8-9,15,17,22H,1-3,6-7,10-13H2,(H,23,24);7,9-12H,2-6,8H2,1H3;3H,1-2H3,(H,4,5)/p-3
InChIKeyUHFFIMKBBDLKDG-UHFFFAOYSA-K
MW2330.22 g/mol
LogP29.81
Rot. Bonds41

About 1-(tert-butylsulfonylmethyl)-4-[2-(4-cyclopentyloxyphenyl)ethyl]benzene;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]thiophene;3-[[4-[2-(4-cyclopentyloxyphenyl)ethyl]cyclohexyl]amino]propane-1-sulfinate;2-[2-(4-methylcyclohexyl)ethyl]-5-(trifluoromethyl)pyridine;propane-2-sulfinate;3-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinate

1-(tert-butylsulfonylmethyl)-4-[2-(4-cyclopentyloxyphenyl)ethyl]benzene;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]thiophene;3-[[4-[2-(4-cyclopentyloxyphenyl)ethyl]cyclohexyl]amino]propane-1-sulfinate;2-[2-(4-methylcyclohexyl)ethyl]-5-(trifluoromethyl)pyridine;propane-2-sulfinate;3-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinate (PubChem CID 161445954) has the molecular formula C127H169F6N4O15S7-3 and a molecular weight of 2330.22 g/mol. Its IUPAC name is 1-(tert-butylsulfonylmethyl)-4-[2-(4-cyclopentyloxyphenyl)ethyl]benzene;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]thiophene;3-[[4-[2-(4-cyclopentyloxyphenyl)ethyl]cyclohexyl]amino]propane-1-sulfinate;2-[2-(4-methylcyclohexyl)ethyl]-5-(trifluoromethyl)pyridine;propane-2-sulfinate;3-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinate.

Molecular Properties

Compound Name1-(tert-butylsulfonylmethyl)-4-[2-(4-cyclopentyloxyphenyl)ethyl]benzene;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]thiophene;3-[[4-[2-(4-cyclopentyloxyphenyl)ethyl]cyclohexyl]amino]propane-1-sulfinate;2-[2-(4-methylcyclohexyl)ethyl]-5-(trifluoromethyl)pyridine;propane-2-sulfinate;3-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinate
PubChem CID161445954
Molecular FormulaC127H169F6N4O15S7-3
Molecular Weight2330.22 g/mol
Exact Mass2328.06
IUPAC Name1-(tert-butylsulfonylmethyl)-4-[2-(4-cyclopentyloxyphenyl)ethyl]benzene;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]thiophene;3-[[4-[2-(4-cyclopentyloxyphenyl)ethyl]cyclohexyl]amino]propane-1-sulfinate;2-[2-(4-methylcyclohexyl)ethyl]-5-(trifluoromethyl)pyridine;propane-2-sulfinate;3-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinate
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc(-c3cccs3)cc2)cc1.CC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc(-c3ncco3)cc2)cc1.CC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc(OC3CCCC3)cc2)cc1.CC(C)S(=O)[O-].CC1CCC(CCc2ccc(C(F)(F)F)cn2)CC1.O=S([O-])CCCNC1CCC(CCc2ccc(C(F)(F)F)cc2)CC1.O=S([O-])CCCNC1CCC(CCc2ccc(OC3CCCC3)cc2)CC1
InChIInChI=1S/C24H32O3S.C23H26O2S2.C22H25NO3S.C22H35NO3S.C18H26F3NO2S.C15H20F3N.C3H8O2S/c1-24(2,3)28(25,26)18-21-12-10-19(11-13-21)8-9-20-14-16-23(17-15-20)27-22-6-4-5-7-22;1-23(2,3)27(24,25)17-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)22-5-4-16-26-22;1-22(2,3)27(24,25)16-19-8-6-17(7-9-19)4-5-18-10-12-20(13-11-18)21-23-14-15-26-21;24-27(25)17-3-16-23-20-12-8-18(9-13-20)6-7-19-10-14-22(15-11-19)26-21-4-1-2-5-21;19-18(20,21)16-8-4-14(5-9-16)2-3-15-6-10-17(11-7-15)22-12-1-13-25(23)24;1-11-2-4-12(5-3-11)6-8-14-9-7-13(10-19-14)15(16,17)18;1-3(2)6(4)5/h10-17,22H,4-9,18H2,1-3H3;4-5,8-16H,6-7,17H2,1-3H3;6-15H,4-5,16H2,1-3H3;10-11,14-15,18,20-21,23H,1-9,12-13,16-17H2,(H,24,25);4-5,8-9,15,17,22H,1-3,6-7,10-13H2,(H,23,24);7,9-12H,2-6,8H2,1H3;3H,1-2H3,(H,4,5)/p-3
InChIKeyUHFFIMKBBDLKDG-UHFFFAOYSA-K
XLogP29.81
TPSA304.25 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds41
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002330.22
LogP ≤ 529.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-(tert-butylsulfonylmethyl)-4-[2-(4-cyclopentyloxyphenyl)ethyl]benzene;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]thiophene;3-[[4-[2-(4-cyclopentyloxyphenyl)ethyl]cyclohexyl]amino]propane-1-sulfinate;2-[2-(4-methylcyclohexyl)ethyl]-5-(trifluoromethyl)pyridine;propane-2-sulfinate;3-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-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 1-(tert-butylsulfonylmethyl)-4-[2-(4-cyclopentyloxyphenyl)ethyl]benzene;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]thiophene;3-[[4-[2-(4-cyclopentyloxyphenyl)ethyl]cyclohexyl]amino]propane-1-sulfinate;2-[2-(4-methylcyclohexyl)ethyl]-5-(trifluoromethyl)pyridine;propane-2-sulfinate;3-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinate?
The IUPAC name of 1-(tert-butylsulfonylmethyl)-4-[2-(4-cyclopentyloxyphenyl)ethyl]benzene;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]thiophene;3-[[4-[2-(4-cyclopentyloxyphenyl)ethyl]cyclohexyl]amino]propane-1-sulfinate;2-[2-(4-methylcyclohexyl)ethyl]-5-(trifluoromethyl)pyridine;propane-2-sulfinate;3-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinate (CID 161445954) is 1-(tert-butylsulfonylmethyl)-4-[2-(4-cyclopentyloxyphenyl)ethyl]benzene;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]thiophene;3-[[4-[2-(4-cyclopentyloxyphenyl)ethyl]cyclohexyl]amino]propane-1-sulfinate;2-[2-(4-methylcyclohexyl)ethyl]-5-(trifluoromethyl)pyridine;propane-2-sulfinate;3-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinate.
What is the SMILES notation for 1-(tert-butylsulfonylmethyl)-4-[2-(4-cyclopentyloxyphenyl)ethyl]benzene;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]thiophene;3-[[4-[2-(4-cyclopentyloxyphenyl)ethyl]cyclohexyl]amino]propane-1-sulfinate;2-[2-(4-methylcyclohexyl)ethyl]-5-(trifluoromethyl)pyridine;propane-2-sulfinate;3-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinate?
The canonical SMILES for 1-(tert-butylsulfonylmethyl)-4-[2-(4-cyclopentyloxyphenyl)ethyl]benzene;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]thiophene;3-[[4-[2-(4-cyclopentyloxyphenyl)ethyl]cyclohexyl]amino]propane-1-sulfinate;2-[2-(4-methylcyclohexyl)ethyl]-5-(trifluoromethyl)pyridine;propane-2-sulfinate;3-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinate is CC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc(-c3cccs3)cc2)cc1.CC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc(-c3ncco3)cc2)cc1.CC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc(OC3CCCC3)cc2)cc1.CC(C)S(=O)[O-].CC1CCC(CCc2ccc(C(F)(F)F)cn2)CC1.O=S([O-])CCCNC1CCC(CCc2ccc(C(F)(F)F)cc2)CC1.O=S([O-])CCCNC1CCC(CCc2ccc(OC3CCCC3)cc2)CC1.
What is the InChIKey of 1-(tert-butylsulfonylmethyl)-4-[2-(4-cyclopentyloxyphenyl)ethyl]benzene;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]thiophene;3-[[4-[2-(4-cyclopentyloxyphenyl)ethyl]cyclohexyl]amino]propane-1-sulfinate;2-[2-(4-methylcyclohexyl)ethyl]-5-(trifluoromethyl)pyridine;propane-2-sulfinate;3-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinate?
The InChIKey is UHFFIMKBBDLKDG-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H32O3S.C23H26O2S2.C22H25NO3S.C22H35NO3S.C18H26F3NO2S.C15H20F3N.C3H8O2S/c1-24(2,3)28(25,26)18-21-12-10-19(11-13-21)8-9-20-14-16-23(17-15-20)27-22-6-4-5-7-22;1-23(2,3)27(24,25)17-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)22-5-4-16-26-22;1-22(2,3)27(24,25)16-19-8-6-17(7-9-19)4-5-18-10-12-20(13-11-18)21-23-14-15-26-21;24-27(25)17-3-16-23-20-12-8-18(9-13-20)6-7-19-10-14-22(15-11-19)26-21-4-1-2-5-21;19-18(20,21)16-8-4-14(5-9-16)2-3-15-6-10-17(11-7-15)22-12-1-13-25(23)24;1-11-2-4-12(5-3-11)6-8-14-9-7-13(10-19-14)15(16,17)18;1-3(2)6(4)5/h10-17,22H,4-9,18H2,1-3H3;4-5,8-16H,6-7,17H2,1-3H3;6-15H,4-5,16H2,1-3H3;10-11,14-15,18,20-21,23H,1-9,12-13,16-17H2,(H,24,25);4-5,8-9,15,17,22H,1-3,6-7,10-13H2,(H,23,24);7,9-12H,2-6,8H2,1H3;3H,1-2H3,(H,4,5)/p-3.
What are the key properties of 1-(tert-butylsulfonylmethyl)-4-[2-(4-cyclopentyloxyphenyl)ethyl]benzene;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]thiophene;3-[[4-[2-(4-cyclopentyloxyphenyl)ethyl]cyclohexyl]amino]propane-1-sulfinate;2-[2-(4-methylcyclohexyl)ethyl]-5-(trifluoromethyl)pyridine;propane-2-sulfinate;3-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinate?
1-(tert-butylsulfonylmethyl)-4-[2-(4-cyclopentyloxyphenyl)ethyl]benzene;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]thiophene;3-[[4-[2-(4-cyclopentyloxyphenyl)ethyl]cyclohexyl]amino]propane-1-sulfinate;2-[2-(4-methylcyclohexyl)ethyl]-5-(trifluoromethyl)pyridine;propane-2-sulfinate;3-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinate has a molecular weight of 2330.22 g/mol, XLogP of 29.81, 41 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfonylmethyl)-4-[2-(4-cyclopentyloxyphenyl)ethyl]benzene;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole;2-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]thiophene;3-[[4-[2-(4-cyclopentyloxyphenyl)ethyl]cyclohexyl]amino]propane-1-sulfinate;2-[2-(4-methylcyclohexyl)ethyl]-5-(trifluoromethyl)pyridine;propane-2-sulfinate;3-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinate is sourced from PubChem (CID 161445954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).