4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide)

C111H144Cl5F5N24O13S9 — CID 158901512

About 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide)

4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide) (PubChem CID 158901512) has the molecular formula C111H144Cl5F5N24O13S9 and a molecular weight of 2583.39 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide).

Molecular Properties

• Compound Name: 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide)
• PubChem CID: 158901512
• Molecular Formula: C111H144Cl5F5N24O13S9
• Molecular Weight: 2583.39 g/mol
• Exact Mass: 2578.72
• IUPAC Name: 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide)
• SMILES: CC(C)CC(=O)N1CC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.CC(C)CC(=O)N1CC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.CC1(O)CCN([C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1.N#CC1CCN([C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1.O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC3CC3C2)cc1F
• InChI: InChI=1S/2C24H33ClFN5O3S2.C21H25ClFN5O2S2.C21H25ClFN5O2S.C21H28ClFN4O3S2/c2*1-15(2)10-23(32)31-13-16(14-31)30(3)21-7-5-4-6-19(21)28-20-12-18(26)22(11-17(20)25)36(33,34)29-24-27-8-9-35-24;22-15-11-20(32(29,30)27-21-25-7-10-31-21)16(23)12-18(15)26-17-3-1-2-4-19(17)28-8-5-14(13-24)6-9-28;22-15-8-20(31(29,30)27-21-5-6-24-12-25-21)16(23)9-18(15)26-17-3-1-2-4-19(17)28-10-13-7-14(13)11-28;1-21(28)6-9-27(10-7-21)18-5-3-2-4-16(18)25-17-13-15(23)19(12-14(17)22)32(29,30)26-20-24-8-11-31-20/h2*8-9,11-12,15-16,19,21,28H,4-7,10,13-14H2,1-3H3,(H,27,29);7,10-12,14,17,19,26H,1-6,8-9H2,(H,25,27);5-6,8-9,12-14,17,19,26H,1-4,7,10-11H2,(H,24,25,27);8,11-13,16,18,25,28H,2-7,9-10H2,1H3,(H,24,26)/t2*19-,21-;17-,19-;13?,14?,17-,19-;16-,18-/m00000/s1
• InChIKey: JFMVNHVZMVFERB-MGJDPEAGSA-N
• XLogP: 22.04
• TPSA: 469.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 34
• Rotatable Bonds: 36
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2583.39
LogP ≤ 5	22.04
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide)?

The IUPAC name of 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide) (CID 158901512) is 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide).

What is the SMILES notation for 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide)?

The canonical SMILES for 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide) is CC(C)CC(=O)N1CC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.CC(C)CC(=O)N1CC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.CC1(O)CCN([C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1.N#CC1CCN([C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1.O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC3CC3C2)cc1F.

What is the InChIKey of 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide)?

The InChIKey is JFMVNHVZMVFERB-MGJDPEAGSA-N. The full InChI is InChI=1S/2C24H33ClFN5O3S2.C21H25ClFN5O2S2.C21H25ClFN5O2S.C21H28ClFN4O3S2/c2*1-15(2)10-23(32)31-13-16(14-31)30(3)21-7-5-4-6-19(21)28-20-12-18(26)22(11-17(20)25)36(33,34)29-24-27-8-9-35-24;22-15-11-20(32(29,30)27-21-25-7-10-31-21)16(23)12-18(15)26-17-3-1-2-4-19(17)28-8-5-14(13-24)6-9-28;22-15-8-20(31(29,30)27-21-5-6-24-12-25-21)16(23)9-18(15)26-17-3-1-2-4-19(17)28-10-13-7-14(13)11-28;1-21(28)6-9-27(10-7-21)18-5-3-2-4-16(18)25-17-13-15(23)19(12-14(17)22)32(29,30)26-20-24-8-11-31-20/h2*8-9,11-12,15-16,19,21,28H,4-7,10,13-14H2,1-3H3,(H,27,29);7,10-12,14,17,19,26H,1-6,8-9H2,(H,25,27);5-6,8-9,12-14,17,19,26H,1-4,7,10-11H2,(H,24,25,27);8,11-13,16,18,25,28H,2-7,9-10H2,1H3,(H,24,26)/t2*19-,21-;17-,19-;13?,14?,17-,19-;16-,18-/m00000/s1.

What are the key properties of 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide)?

4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide) has a molecular weight of 2583.39 g/mol, XLogP of 22.04, 36 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide) is sourced from PubChem (CID 158901512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).