1-butyl-4-[2-[4-(2-chloropropan-2-ylsulfinylmethyl)phenyl]ethyl]benzene;5-[2-(4-butylphenyl)ethyl]-4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;N-[4-[2-(4-butylphenyl)ethyl]phenyl]-2-chloro-N-methylpropane-2-sulfinamide;N-[3-[2-(4-butylphenyl)ethyl]phenyl]propane-2-sulfonamide;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-propylpyrimidine;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-(trifluoromethyl)pyrimidine;1-butyl-4-[2-[4-(2-propan-2-ylsulfonylethyl)phenyl]ethyl]benzene

C153H211Cl2F3N8O12S7 — CID 158863234

About 1-butyl-4-[2-[4-(2-chloropropan-2-ylsulfinylmethyl)phenyl]ethyl]benzene;5-[2-(4-butylphenyl)ethyl]-4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;N-[4-[2-(4-butylphenyl)ethyl]phenyl]-2-chloro-N-methylpropane-2-sulfinamide;N-[3-[2-(4-butylphenyl)ethyl]phenyl]propane-2-sulfonamide;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-propylpyrimidine;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-(trifluoromethyl)pyrimidine;1-butyl-4-[2-[4-(2-propan-2-ylsulfonylethyl)phenyl]ethyl]benzene

1-butyl-4-[2-[4-(2-chloropropan-2-ylsulfinylmethyl)phenyl]ethyl]benzene;5-[2-(4-butylphenyl)ethyl]-4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;N-[4-[2-(4-butylphenyl)ethyl]phenyl]-2-chloro-N-methylpropane-2-sulfinamide;N-[3-[2-(4-butylphenyl)ethyl]phenyl]propane-2-sulfonamide;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-propylpyrimidine;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-(trifluoromethyl)pyrimidine;1-butyl-4-[2-[4-(2-propan-2-ylsulfonylethyl)phenyl]ethyl]benzene (PubChem CID 158863234) has the molecular formula C153H211Cl2F3N8O12S7 and a molecular weight of 2706.78 g/mol. Its IUPAC name is 1-butyl-4-[2-[4-(2-chloropropan-2-ylsulfinylmethyl)phenyl]ethyl]benzene;5-[2-(4-butylphenyl)ethyl]-4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;N-[4-[2-(4-butylphenyl)ethyl]phenyl]-2-chloro-N-methylpropane-2-sulfinamide;N-[3-[2-(4-butylphenyl)ethyl]phenyl]propane-2-sulfonamide;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-propylpyrimidine;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-(trifluoromethyl)pyrimidine;1-butyl-4-[2-[4-(2-propan-2-ylsulfonylethyl)phenyl]ethyl]benzene.

Molecular Properties

• Compound Name: 1-butyl-4-[2-[4-(2-chloropropan-2-ylsulfinylmethyl)phenyl]ethyl]benzene;5-[2-(4-butylphenyl)ethyl]-4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;N-[4-[2-(4-butylphenyl)ethyl]phenyl]-2-chloro-N-methylpropane-2-sulfinamide;N-[3-[2-(4-butylphenyl)ethyl]phenyl]propane-2-sulfonamide;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-propylpyrimidine;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-(trifluoromethyl)pyrimidine;1-butyl-4-[2-[4-(2-propan-2-ylsulfonylethyl)phenyl]ethyl]benzene
• PubChem CID: 158863234
• Molecular Formula: C153H211Cl2F3N8O12S7
• Molecular Weight: 2706.78 g/mol
• Exact Mass: 2703.35
• IUPAC Name: 1-butyl-4-[2-[4-(2-chloropropan-2-ylsulfinylmethyl)phenyl]ethyl]benzene;5-[2-(4-butylphenyl)ethyl]-4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;N-[4-[2-(4-butylphenyl)ethyl]phenyl]-2-chloro-N-methylpropane-2-sulfinamide;N-[3-[2-(4-butylphenyl)ethyl]phenyl]propane-2-sulfonamide;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-propylpyrimidine;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-(trifluoromethyl)pyrimidine;1-butyl-4-[2-[4-(2-propan-2-ylsulfonylethyl)phenyl]ethyl]benzene
• SMILES: CCCCc1ccc(CCc2ccc(CCS(=O)(=O)C(C)C)cc2)cc1.CCCCc1ccc(CCc2ccc(CS(=O)C(C)(C)Cl)cc2)cc1.CCCCc1ccc(CCc2ccc(N(C)S(=O)C(C)(C)Cl)cc2)cc1.CCCCc1ccc(CCc2cccc(NS(=O)(=O)C(C)C)c2)cc1.CCCCc1ccc(CCc2cnc(CS(=O)(=O)C(C)C)nc2C(F)(F)F)cc1.CCCCc1ccc(CCc2cnc(CS(=O)(=O)C(C)C)nc2C)cc1.CCCCc1ccc(CCc2cnc(CS(=O)(=O)C(C)C)nc2CCC)cc1
• InChI: InChI=1S/C23H34N2O2S.C23H32O2S.C22H30ClNOS.C22H29ClOS.C21H27F3N2O2S.C21H30N2O2S.C21H29NO2S/c1-5-7-9-19-10-12-20(13-11-19)14-15-21-16-24-23(25-22(21)8-6-2)17-28(26,27)18(3)4;1-4-5-6-20-7-9-21(10-8-20)11-12-22-13-15-23(16-14-22)17-18-26(24,25)19(2)3;1-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(17-15-20)24(4)26(25)22(2,3)23;1-4-5-6-18-7-9-19(10-8-18)11-12-20-13-15-21(16-14-20)17-25(24)22(2,3)23;1-4-5-6-16-7-9-17(10-8-16)11-12-18-13-25-19(14-29(27,28)15(2)3)26-20(18)21(22,23)24;1-5-6-7-18-8-10-19(11-9-18)12-13-20-14-22-21(23-17(20)4)15-26(24,25)16(2)3;1-4-5-7-18-10-12-19(13-11-18)14-15-20-8-6-9-21(16-20)22-25(23,24)17(2)3/h10-13,16,18H,5-9,14-15,17H2,1-4H3;7-10,13-16,19H,4-6,11-12,17-18H2,1-3H3;8-11,14-17H,5-7,12-13H2,1-4H3;7-10,13-16H,4-6,11-12,17H2,1-3H3;7-10,13,15H,4-6,11-12,14H2,1-3H3;8-11,14,16H,5-7,12-13,15H2,1-4H3;6,8-13,16-17,22H,4-5,7,14-15H2,1-3H3
• InChIKey: JAXGLNKPLBYGHP-UHFFFAOYSA-N
• XLogP: 36.13
• TPSA: 297.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 66
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2706.78
LogP ≤ 5	36.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-[4-(2-chloropropan-2-ylsulfinylmethyl)phenyl]ethyl]benzene;5-[2-(4-butylphenyl)ethyl]-4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;N-[4-[2-(4-butylphenyl)ethyl]phenyl]-2-chloro-N-methylpropane-2-sulfinamide;N-[3-[2-(4-butylphenyl)ethyl]phenyl]propane-2-sulfonamide;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-propylpyrimidine;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-(trifluoromethyl)pyrimidine;1-butyl-4-[2-[4-(2-propan-2-ylsulfonylethyl)phenyl]ethyl]benzene?

The IUPAC name of 1-butyl-4-[2-[4-(2-chloropropan-2-ylsulfinylmethyl)phenyl]ethyl]benzene;5-[2-(4-butylphenyl)ethyl]-4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;N-[4-[2-(4-butylphenyl)ethyl]phenyl]-2-chloro-N-methylpropane-2-sulfinamide;N-[3-[2-(4-butylphenyl)ethyl]phenyl]propane-2-sulfonamide;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-propylpyrimidine;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-(trifluoromethyl)pyrimidine;1-butyl-4-[2-[4-(2-propan-2-ylsulfonylethyl)phenyl]ethyl]benzene (CID 158863234) is 1-butyl-4-[2-[4-(2-chloropropan-2-ylsulfinylmethyl)phenyl]ethyl]benzene;5-[2-(4-butylphenyl)ethyl]-4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;N-[4-[2-(4-butylphenyl)ethyl]phenyl]-2-chloro-N-methylpropane-2-sulfinamide;N-[3-[2-(4-butylphenyl)ethyl]phenyl]propane-2-sulfonamide;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-propylpyrimidine;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-(trifluoromethyl)pyrimidine;1-butyl-4-[2-[4-(2-propan-2-ylsulfonylethyl)phenyl]ethyl]benzene.

What is the SMILES notation for 1-butyl-4-[2-[4-(2-chloropropan-2-ylsulfinylmethyl)phenyl]ethyl]benzene;5-[2-(4-butylphenyl)ethyl]-4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;N-[4-[2-(4-butylphenyl)ethyl]phenyl]-2-chloro-N-methylpropane-2-sulfinamide;N-[3-[2-(4-butylphenyl)ethyl]phenyl]propane-2-sulfonamide;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-propylpyrimidine;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-(trifluoromethyl)pyrimidine;1-butyl-4-[2-[4-(2-propan-2-ylsulfonylethyl)phenyl]ethyl]benzene?

The canonical SMILES for 1-butyl-4-[2-[4-(2-chloropropan-2-ylsulfinylmethyl)phenyl]ethyl]benzene;5-[2-(4-butylphenyl)ethyl]-4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;N-[4-[2-(4-butylphenyl)ethyl]phenyl]-2-chloro-N-methylpropane-2-sulfinamide;N-[3-[2-(4-butylphenyl)ethyl]phenyl]propane-2-sulfonamide;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-propylpyrimidine;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-(trifluoromethyl)pyrimidine;1-butyl-4-[2-[4-(2-propan-2-ylsulfonylethyl)phenyl]ethyl]benzene is CCCCc1ccc(CCc2ccc(CCS(=O)(=O)C(C)C)cc2)cc1.CCCCc1ccc(CCc2ccc(CS(=O)C(C)(C)Cl)cc2)cc1.CCCCc1ccc(CCc2ccc(N(C)S(=O)C(C)(C)Cl)cc2)cc1.CCCCc1ccc(CCc2cccc(NS(=O)(=O)C(C)C)c2)cc1.CCCCc1ccc(CCc2cnc(CS(=O)(=O)C(C)C)nc2C(F)(F)F)cc1.CCCCc1ccc(CCc2cnc(CS(=O)(=O)C(C)C)nc2C)cc1.CCCCc1ccc(CCc2cnc(CS(=O)(=O)C(C)C)nc2CCC)cc1.

What is the InChIKey of 1-butyl-4-[2-[4-(2-chloropropan-2-ylsulfinylmethyl)phenyl]ethyl]benzene;5-[2-(4-butylphenyl)ethyl]-4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;N-[4-[2-(4-butylphenyl)ethyl]phenyl]-2-chloro-N-methylpropane-2-sulfinamide;N-[3-[2-(4-butylphenyl)ethyl]phenyl]propane-2-sulfonamide;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-propylpyrimidine;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-(trifluoromethyl)pyrimidine;1-butyl-4-[2-[4-(2-propan-2-ylsulfonylethyl)phenyl]ethyl]benzene?

The InChIKey is JAXGLNKPLBYGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2S.C23H32O2S.C22H30ClNOS.C22H29ClOS.C21H27F3N2O2S.C21H30N2O2S.C21H29NO2S/c1-5-7-9-19-10-12-20(13-11-19)14-15-21-16-24-23(25-22(21)8-6-2)17-28(26,27)18(3)4;1-4-5-6-20-7-9-21(10-8-20)11-12-22-13-15-23(16-14-22)17-18-26(24,25)19(2)3;1-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(17-15-20)24(4)26(25)22(2,3)23;1-4-5-6-18-7-9-19(10-8-18)11-12-20-13-15-21(16-14-20)17-25(24)22(2,3)23;1-4-5-6-16-7-9-17(10-8-16)11-12-18-13-25-19(14-29(27,28)15(2)3)26-20(18)21(22,23)24;1-5-6-7-18-8-10-19(11-9-18)12-13-20-14-22-21(23-17(20)4)15-26(24,25)16(2)3;1-4-5-7-18-10-12-19(13-11-18)14-15-20-8-6-9-21(16-20)22-25(23,24)17(2)3/h10-13,16,18H,5-9,14-15,17H2,1-4H3;7-10,13-16,19H,4-6,11-12,17-18H2,1-3H3;8-11,14-17H,5-7,12-13H2,1-4H3;7-10,13-16H,4-6,11-12,17H2,1-3H3;7-10,13,15H,4-6,11-12,14H2,1-3H3;8-11,14,16H,5-7,12-13,15H2,1-4H3;6,8-13,16-17,22H,4-5,7,14-15H2,1-3H3.

What are the key properties of 1-butyl-4-[2-[4-(2-chloropropan-2-ylsulfinylmethyl)phenyl]ethyl]benzene;5-[2-(4-butylphenyl)ethyl]-4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;N-[4-[2-(4-butylphenyl)ethyl]phenyl]-2-chloro-N-methylpropane-2-sulfinamide;N-[3-[2-(4-butylphenyl)ethyl]phenyl]propane-2-sulfonamide;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-propylpyrimidine;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-(trifluoromethyl)pyrimidine;1-butyl-4-[2-[4-(2-propan-2-ylsulfonylethyl)phenyl]ethyl]benzene?

1-butyl-4-[2-[4-(2-chloropropan-2-ylsulfinylmethyl)phenyl]ethyl]benzene;5-[2-(4-butylphenyl)ethyl]-4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;N-[4-[2-(4-butylphenyl)ethyl]phenyl]-2-chloro-N-methylpropane-2-sulfinamide;N-[3-[2-(4-butylphenyl)ethyl]phenyl]propane-2-sulfonamide;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-propylpyrimidine;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-(trifluoromethyl)pyrimidine;1-butyl-4-[2-[4-(2-propan-2-ylsulfonylethyl)phenyl]ethyl]benzene has a molecular weight of 2706.78 g/mol, XLogP of 36.13, 66 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-[2-[4-(2-chloropropan-2-ylsulfinylmethyl)phenyl]ethyl]benzene;5-[2-(4-butylphenyl)ethyl]-4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;N-[4-[2-(4-butylphenyl)ethyl]phenyl]-2-chloro-N-methylpropane-2-sulfinamide;N-[3-[2-(4-butylphenyl)ethyl]phenyl]propane-2-sulfonamide;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-propylpyrimidine;5-[2-(4-butylphenyl)ethyl]-2-(propan-2-ylsulfonylmethyl)-4-(trifluoromethyl)pyrimidine;1-butyl-4-[2-[4-(2-propan-2-ylsulfonylethyl)phenyl]ethyl]benzene is sourced from PubChem (CID 158863234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).