(1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine

C109H125Cl6F14N17O10S9 — CID 159197437

About (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine

(1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine (PubChem CID 159197437) has the molecular formula C109H125Cl6F14N17O10S9 and a molecular weight of 2600.60 g/mol. Its IUPAC name is (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine
• PubChem CID: 159197437
• Molecular Formula: C109H125Cl6F14N17O10S9
• Molecular Weight: 2600.60 g/mol
• Exact Mass: 2595.52
• IUPAC Name: (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine
• SMILES: CN(C)[C@H]1CC[C@@H](c2ccccc2F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(C)[C@H]1CC[C@H](c2ccccc2F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(C1CNC1)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2cccc(F)n2)cc1Cl.Cc1csc(CS(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](C(F)(F)F)C[C@@H]3N(C)C)cc2F)n1.Cc1nc(NS(=O)(=O)c2cc(Cl)c(N[C@H]3CCCC[C@@H]3N(C)C)cc2F)sc1Cl
• InChI: InChI=1S/2C24H26ClF2N3O2S2.C23H26ClF5N4O2S.C20H24ClF4N3O2S2.C18H23Cl2FN4O2S2/c2*1-30(2)22-8-7-15(16-5-3-4-6-18(16)26)11-21(22)29-20-13-19(27)23(12-17(20)25)34(31,32)14-24-28-9-10-33-24;1-33(15-10-30-11-15)20-7-13(23(27,28)29)5-6-18(20)32-19-9-17(25)21(8-16(19)24)36(34,35)12-14-3-2-4-22(26)31-14;1-11-9-31-19(26-11)10-32(29,30)18-7-13(21)16(8-14(18)22)27-15-5-4-12(20(23,24)25)6-17(15)28(2)3;1-10-17(20)28-18(22-10)24-29(26,27)16-8-11(19)14(9-12(16)21)23-13-6-4-5-7-15(13)25(2)3/h2*3-6,9-10,12-13,15,21-22,29H,7-8,11,14H2,1-2H3;2-4,8-9,13,15,18,20,30,32H,5-7,10-12H2,1H3;7-9,12,15,17,27H,4-6,10H2,1-3H3;8-9,13,15,23H,4-7H2,1-3H3,(H,22,24)/t15-,21+,22+;15-,21-,22-;13-,18-,20-;12-,15-,17-;13-,15-/m10000/s1
• InChIKey: KOVPPIPCZUWESM-MTANBVGTSA-N
• XLogP: 26.13
• TPSA: 335.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2600.60
LogP ≤ 5	26.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine?

The IUPAC name of (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine (CID 159197437) is (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine.

What is the SMILES notation for (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine?

The canonical SMILES for (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine is CN(C)[C@H]1CC[C@@H](c2ccccc2F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(C)[C@H]1CC[C@H](c2ccccc2F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(C1CNC1)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2cccc(F)n2)cc1Cl.Cc1csc(CS(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](C(F)(F)F)C[C@@H]3N(C)C)cc2F)n1.Cc1nc(NS(=O)(=O)c2cc(Cl)c(N[C@H]3CCCC[C@@H]3N(C)C)cc2F)sc1Cl.

What is the InChIKey of (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine?

The InChIKey is KOVPPIPCZUWESM-MTANBVGTSA-N. The full InChI is InChI=1S/2C24H26ClF2N3O2S2.C23H26ClF5N4O2S.C20H24ClF4N3O2S2.C18H23Cl2FN4O2S2/c2*1-30(2)22-8-7-15(16-5-3-4-6-18(16)26)11-21(22)29-20-13-19(27)23(12-17(20)25)34(31,32)14-24-28-9-10-33-24;1-33(15-10-30-11-15)20-7-13(23(27,28)29)5-6-18(20)32-19-9-17(25)21(8-16(19)24)36(34,35)12-14-3-2-4-22(26)31-14;1-11-9-31-19(26-11)10-32(29,30)18-7-13(21)16(8-14(18)22)27-15-5-4-12(20(23,24)25)6-17(15)28(2)3;1-10-17(20)28-18(22-10)24-29(26,27)16-8-11(19)14(9-12(16)21)23-13-6-4-5-7-15(13)25(2)3/h2*3-6,9-10,12-13,15,21-22,29H,7-8,11,14H2,1-2H3;2-4,8-9,13,15,18,20,30,32H,5-7,10-12H2,1H3;7-9,12,15,17,27H,4-6,10H2,1-3H3;8-9,13,15,23H,4-7H2,1-3H3,(H,22,24)/t15-,21+,22+;15-,21-,22-;13-,18-,20-;12-,15-,17-;13-,15-/m10000/s1.

What are the key properties of (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine?

(1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine has a molecular weight of 2600.60 g/mol, XLogP of 26.13, 33 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine is sourced from PubChem (CID 159197437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).