1-[4-[(3-butylphenyl)methylsulfonyl]phenyl]-2,4-difluorobenzene;1-[3-[[4-(4-chloro-2-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloropyrimidin-2-yl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]-N-ethylethanamine

C178H178Cl9F5N12O16S8 — CID 158011499

About 1-[4-[(3-butylphenyl)methylsulfonyl]phenyl]-2,4-difluorobenzene;1-[3-[[4-(4-chloro-2-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloropyrimidin-2-yl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]-N-ethylethanamine

1-[4-[(3-butylphenyl)methylsulfonyl]phenyl]-2,4-difluorobenzene;1-[3-[[4-(4-chloro-2-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloropyrimidin-2-yl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]-N-ethylethanamine (PubChem CID 158011499) has the molecular formula C178H178Cl9F5N12O16S8 and a molecular weight of 3412.05 g/mol. Its IUPAC name is 1-[4-[(3-butylphenyl)methylsulfonyl]phenyl]-2,4-difluorobenzene;1-[3-[[4-(4-chloro-2-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloropyrimidin-2-yl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]-N-ethylethanamine.

Molecular Properties

• Compound Name: 1-[4-[(3-butylphenyl)methylsulfonyl]phenyl]-2,4-difluorobenzene;1-[3-[[4-(4-chloro-2-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloropyrimidin-2-yl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]-N-ethylethanamine
• PubChem CID: 158011499
• Molecular Formula: C178H178Cl9F5N12O16S8
• Molecular Weight: 3412.05 g/mol
• Exact Mass: 3404.84
• IUPAC Name: 1-[4-[(3-butylphenyl)methylsulfonyl]phenyl]-2,4-difluorobenzene;1-[3-[[4-(4-chloro-2-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloropyrimidin-2-yl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]-N-ethylethanamine
• SMILES: CCC(NC)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2)c1.CCC(NC)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3F)cc2)c1.CCC(NC)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)cc2)c1.CCC(NC)c1cccc(CS(=O)(=O)c2ccc(-c3ncc(Cl)cc3Cl)cc2)c1.CCCCc1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1.CCN(CC)Cc1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1.CN(C)Cc1cccc(CS(=O)(=O)c2ccc(-c3ncc(Cl)cc3Cl)cc2)c1.CN(C)Cc1cccc(CS(=O)(=O)c2ccc(-c3ncc(Cl)cn3)cc2)c1
• InChI: InChI=1S/C24H25F2NO2S.C23H23Cl2NO2S.C23H23ClFNO2S.C23H22F2O2S.C22H22Cl2N2O2S.C22H23ClN2O2S.C21H20Cl2N2O2S.C20H20ClN3O2S/c1-3-27(4-2)16-18-6-5-7-19(14-18)17-30(28,29)22-11-8-20(9-12-22)23-13-10-21(25)15-24(23)26;2*1-3-23(26-2)18-6-4-5-16(13-18)15-29(27,28)20-10-7-17(8-11-20)21-12-9-19(24)14-22(21)25;1-2-3-5-17-6-4-7-18(14-17)16-28(26,27)21-11-8-19(9-12-21)22-13-10-20(24)15-23(22)25;1-3-21(25-2)17-6-4-5-15(11-17)14-29(27,28)19-9-7-16(8-10-19)22-20(24)12-18(23)13-26-22;1-3-21(24-2)18-6-4-5-16(13-18)15-28(26,27)20-10-7-17(8-11-20)22-12-9-19(23)14-25-22;1-25(2)13-15-4-3-5-16(10-15)14-28(26,27)19-8-6-17(7-9-19)21-20(23)11-18(22)12-24-21;1-24(2)13-15-4-3-5-16(10-15)14-27(25,26)19-8-6-17(7-9-19)20-22-11-18(21)12-23-20/h5-15H,3-4,16-17H2,1-2H3;2*4-14,23,26H,3,15H2,1-2H3;4,6-15H,2-3,5,16H2,1H3;4-13,21,25H,3,14H2,1-2H3;4-14,21,24H,3,15H2,1-2H3;3-12H,13-14H2,1-2H3;3-12H,13-14H2,1-2H3
• InChIKey: FEYAMYBOIRTNMJ-UHFFFAOYSA-N
• XLogP: 43.16
• TPSA: 395.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 55
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3412.05
LogP ≤ 5	43.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-butylphenyl)methylsulfonyl]phenyl]-2,4-difluorobenzene;1-[3-[[4-(4-chloro-2-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloropyrimidin-2-yl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]-N-ethylethanamine?

The IUPAC name of 1-[4-[(3-butylphenyl)methylsulfonyl]phenyl]-2,4-difluorobenzene;1-[3-[[4-(4-chloro-2-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloropyrimidin-2-yl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]-N-ethylethanamine (CID 158011499) is 1-[4-[(3-butylphenyl)methylsulfonyl]phenyl]-2,4-difluorobenzene;1-[3-[[4-(4-chloro-2-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloropyrimidin-2-yl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]-N-ethylethanamine.

What is the SMILES notation for 1-[4-[(3-butylphenyl)methylsulfonyl]phenyl]-2,4-difluorobenzene;1-[3-[[4-(4-chloro-2-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloropyrimidin-2-yl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]-N-ethylethanamine?

The canonical SMILES for 1-[4-[(3-butylphenyl)methylsulfonyl]phenyl]-2,4-difluorobenzene;1-[3-[[4-(4-chloro-2-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloropyrimidin-2-yl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]-N-ethylethanamine is CCC(NC)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2)c1.CCC(NC)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3F)cc2)c1.CCC(NC)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)cc2)c1.CCC(NC)c1cccc(CS(=O)(=O)c2ccc(-c3ncc(Cl)cc3Cl)cc2)c1.CCCCc1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1.CCN(CC)Cc1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1.CN(C)Cc1cccc(CS(=O)(=O)c2ccc(-c3ncc(Cl)cc3Cl)cc2)c1.CN(C)Cc1cccc(CS(=O)(=O)c2ccc(-c3ncc(Cl)cn3)cc2)c1.

What is the InChIKey of 1-[4-[(3-butylphenyl)methylsulfonyl]phenyl]-2,4-difluorobenzene;1-[3-[[4-(4-chloro-2-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloropyrimidin-2-yl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]-N-ethylethanamine?

The InChIKey is FEYAMYBOIRTNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2NO2S.C23H23Cl2NO2S.C23H23ClFNO2S.C23H22F2O2S.C22H22Cl2N2O2S.C22H23ClN2O2S.C21H20Cl2N2O2S.C20H20ClN3O2S/c1-3-27(4-2)16-18-6-5-7-19(14-18)17-30(28,29)22-11-8-20(9-12-22)23-13-10-21(25)15-24(23)26;2*1-3-23(26-2)18-6-4-5-16(13-18)15-29(27,28)20-10-7-17(8-11-20)21-12-9-19(24)14-22(21)25;1-2-3-5-17-6-4-7-18(14-17)16-28(26,27)21-11-8-19(9-12-21)22-13-10-20(24)15-23(22)25;1-3-21(25-2)17-6-4-5-15(11-17)14-29(27,28)19-9-7-16(8-10-19)22-20(24)12-18(23)13-26-22;1-3-21(24-2)18-6-4-5-16(13-18)15-28(26,27)20-10-7-17(8-11-20)22-12-9-19(23)14-25-22;1-25(2)13-15-4-3-5-16(10-15)14-28(26,27)19-8-6-17(7-9-19)21-20(23)11-18(22)12-24-21;1-24(2)13-15-4-3-5-16(10-15)14-27(25,26)19-8-6-17(7-9-19)20-22-11-18(21)12-23-20/h5-15H,3-4,16-17H2,1-2H3;2*4-14,23,26H,3,15H2,1-2H3;4,6-15H,2-3,5,16H2,1H3;4-13,21,25H,3,14H2,1-2H3;4-14,21,24H,3,15H2,1-2H3;3-12H,13-14H2,1-2H3;3-12H,13-14H2,1-2H3.

What are the key properties of 1-[4-[(3-butylphenyl)methylsulfonyl]phenyl]-2,4-difluorobenzene;1-[3-[[4-(4-chloro-2-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloropyrimidin-2-yl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]-N-ethylethanamine?

1-[4-[(3-butylphenyl)methylsulfonyl]phenyl]-2,4-difluorobenzene;1-[3-[[4-(4-chloro-2-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloropyrimidin-2-yl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]-N-ethylethanamine has a molecular weight of 3412.05 g/mol, XLogP of 43.16, 55 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-butylphenyl)methylsulfonyl]phenyl]-2,4-difluorobenzene;1-[3-[[4-(4-chloro-2-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloropyrimidin-2-yl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]-N-ethylethanamine is sourced from PubChem (CID 158011499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).