5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]cyclohexyl]-N-methylazetidin-3-amine;trans-(1S,2S)-2-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N-ethylcyclohexane-1,2-diamine;trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine

C101H128Cl3F9N18O12S9 — CID 158685724

About 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]cyclohexyl]-N-methylazetidin-3-amine;trans-(1S,2S)-2-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N-ethylcyclohexane-1,2-diamine;trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine

5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]cyclohexyl]-N-methylazetidin-3-amine;trans-(1S,2S)-2-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N-ethylcyclohexane-1,2-diamine;trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine (PubChem CID 158685724) has the molecular formula C101H128Cl3F9N18O12S9 and a molecular weight of 2352.19 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]cyclohexyl]-N-methylazetidin-3-amine;trans-(1S,2S)-2-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N-ethylcyclohexane-1,2-diamine;trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]cyclohexyl]-N-methylazetidin-3-amine;trans-(1S,2S)-2-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N-ethylcyclohexane-1,2-diamine;trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine
• PubChem CID: 158685724
• Molecular Formula: C101H128Cl3F9N18O12S9
• Molecular Weight: 2352.19 g/mol
• Exact Mass: 2348.64
• IUPAC Name: 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]cyclohexyl]-N-methylazetidin-3-amine;trans-(1S,2S)-2-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N-ethylcyclohexane-1,2-diamine;trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine
• SMILES: CCN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1C1CC1.CN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1C(F)(F)F.CN(C1CNC1)[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN1CC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)cc2Cl)C1.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC[C@H](O)C2)cc1F
• InChI: InChI=1S/C22H28ClF2N5O2S.C21H28FN3O2S2.C20H25ClFN3O3S2.C19H24ClFN4O3S2.C19H23F4N3O2S2/c1-29-12-14(13-29)30(2)19-7-4-3-6-17(19)26-18-11-16(24)20(10-15(18)23)33(31,32)28-22-9-5-8-21(25)27-22;1-2-23-17-5-3-4-6-18(17)25-19-12-16(22)20(11-15(19)14-7-8-14)29(26,27)13-21-24-9-10-28-21;1-25(13-10-23-11-13)16-4-2-3-5-17(16)28-18-9-15(22)19(8-14(18)21)30(26,27)12-20-24-6-7-29-20;20-13-9-18(30(27,28)24-19-22-6-8-29-19)14(21)10-16(13)23-15-3-1-2-4-17(15)25-7-5-12(26)11-25;1-26(2)16-6-4-3-5-14(16)25-15-10-13(20)17(9-12(15)19(21,22)23)30(27,28)11-18-24-7-8-29-18/h5,8-11,14,17,19,26H,3-4,6-7,12-13H2,1-2H3,(H,27,28);9-12,14,17-18,23,25H,2-8,13H2,1H3;6-9,13,16-17,23H,2-5,10-12H2,1H3;6,8-10,12,15,17,23,26H,1-5,7,11H2,(H,22,24);7-10,14,16,25H,3-6,11H2,1-2H3/t17-,19-;17-,18-;16-,17-;12-,15-,17-;14-,16-/m00000/s1
• InChIKey: IFSBZRQVTZLGSF-NPAWHTBTSA-N
• XLogP: 19.84
• TPSA: 377.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 34
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2352.19
LogP ≤ 5	19.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]cyclohexyl]-N-methylazetidin-3-amine;trans-(1S,2S)-2-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N-ethylcyclohexane-1,2-diamine;trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine?

The IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]cyclohexyl]-N-methylazetidin-3-amine;trans-(1S,2S)-2-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N-ethylcyclohexane-1,2-diamine;trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine (CID 158685724) is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]cyclohexyl]-N-methylazetidin-3-amine;trans-(1S,2S)-2-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N-ethylcyclohexane-1,2-diamine;trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine.

What is the SMILES notation for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]cyclohexyl]-N-methylazetidin-3-amine;trans-(1S,2S)-2-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N-ethylcyclohexane-1,2-diamine;trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine?

The canonical SMILES for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]cyclohexyl]-N-methylazetidin-3-amine;trans-(1S,2S)-2-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N-ethylcyclohexane-1,2-diamine;trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine is CCN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1C1CC1.CN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1C(F)(F)F.CN(C1CNC1)[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN1CC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)cc2Cl)C1.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC[C@H](O)C2)cc1F.

What is the InChIKey of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]cyclohexyl]-N-methylazetidin-3-amine;trans-(1S,2S)-2-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N-ethylcyclohexane-1,2-diamine;trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine?

The InChIKey is IFSBZRQVTZLGSF-NPAWHTBTSA-N. The full InChI is InChI=1S/C22H28ClF2N5O2S.C21H28FN3O2S2.C20H25ClFN3O3S2.C19H24ClFN4O3S2.C19H23F4N3O2S2/c1-29-12-14(13-29)30(2)19-7-4-3-6-17(19)26-18-11-16(24)20(10-15(18)23)33(31,32)28-22-9-5-8-21(25)27-22;1-2-23-17-5-3-4-6-18(17)25-19-12-16(22)20(11-15(19)14-7-8-14)29(26,27)13-21-24-9-10-28-21;1-25(13-10-23-11-13)16-4-2-3-5-17(16)28-18-9-15(22)19(8-14(18)21)30(26,27)12-20-24-6-7-29-20;20-13-9-18(30(27,28)24-19-22-6-8-29-19)14(21)10-16(13)23-15-3-1-2-4-17(15)25-7-5-12(26)11-25;1-26(2)16-6-4-3-5-14(16)25-15-10-13(20)17(9-12(15)19(21,22)23)30(27,28)11-18-24-7-8-29-18/h5,8-11,14,17,19,26H,3-4,6-7,12-13H2,1-2H3,(H,27,28);9-12,14,17-18,23,25H,2-8,13H2,1H3;6-9,13,16-17,23H,2-5,10-12H2,1H3;6,8-10,12,15,17,23,26H,1-5,7,11H2,(H,22,24);7-10,14,16,25H,3-6,11H2,1-2H3/t17-,19-;17-,18-;16-,17-;12-,15-,17-;14-,16-/m00000/s1.

What are the key properties of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]cyclohexyl]-N-methylazetidin-3-amine;trans-(1S,2S)-2-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N-ethylcyclohexane-1,2-diamine;trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine?

5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]cyclohexyl]-N-methylazetidin-3-amine;trans-(1S,2S)-2-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N-ethylcyclohexane-1,2-diamine;trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine has a molecular weight of 2352.19 g/mol, XLogP of 19.84, 34 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]cyclohexyl]-N-methylazetidin-3-amine;trans-(1S,2S)-2-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N-ethylcyclohexane-1,2-diamine;trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine is sourced from PubChem (CID 158685724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).