bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-fluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[3-hydroxypropyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine

C133H158Cl6F16N24O15S8 — CID 158566498

About bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-fluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[3-hydroxypropyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine

bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-fluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[3-hydroxypropyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine (PubChem CID 158566498) has the molecular formula C133H158Cl6F16N24O15S8 and a molecular weight of 3106.10 g/mol. Its IUPAC name is bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-fluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[3-hydroxypropyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-fluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[3-hydroxypropyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
• PubChem CID: 158566498
• Molecular Formula: C133H158Cl6F16N24O15S8
• Molecular Weight: 3106.10 g/mol
• Exact Mass: 3100.80
• IUPAC Name: bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-fluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[3-hydroxypropyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
• SMILES: CN(C)[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(C)[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(CC(O)CF)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CC(O)CF)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CCCO)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl.O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2CCCCC2)cc1F
• InChI: InChI=1S/2C26H27ClF4N4O2S.C22H27ClF2N4O2S.C21H27ClF2N4O3S.2C19H25ClF2N4O3S2/c2*1-35(2)24-7-6-17(16-4-3-5-18(10-16)26(29,30)31)11-23(24)34-22-13-21(28)25(12-20(22)27)38(36,37)14-19-8-9-32-15-33-19;23-15-13-20(32(30,31)28-22-10-6-9-21(25)27-22)16(24)14-18(15)26-17-7-2-3-8-19(17)29-11-4-1-5-12-29;1-28(10-5-11-29)18-7-3-2-6-16(18)25-17-13-15(23)19(12-14(17)22)32(30,31)27-21-9-4-8-20(24)26-21;2*1-26(11-12(27)10-21)17-5-3-2-4-15(17)24-16-9-14(22)18(8-13(16)20)31(28,29)25-19-23-6-7-30-19/h2*3-5,8-10,12-13,15,17,23-24,34H,6-7,11,14H2,1-2H3;6,9-10,13-14,17,19,26H,1-5,7-8,11-12H2,(H,27,28);4,8-9,12-13,16,18,25,29H,2-3,5-7,10-11H2,1H3,(H,26,27);2*6-9,12,15,17,24,27H,2-5,10-11H2,1H3,(H,23,25)/t17-,23+,24+;17-,23-,24-;17-,19-;16-,18-;2*12?,15-,17-/m101000/s1
• InChIKey: HRNUIQGSJSYDAQ-JKAAVDEISA-N
• XLogP: 28.20
• TPSA: 508.39 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 37
• Rotatable Bonds: 47
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3106.10
LogP ≤ 5	28.20
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-fluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[3-hydroxypropyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?

The IUPAC name of bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-fluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[3-hydroxypropyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine (CID 158566498) is bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-fluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[3-hydroxypropyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine.

What is the SMILES notation for bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-fluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[3-hydroxypropyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?

The canonical SMILES for bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-fluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[3-hydroxypropyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine is CN(C)[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(C)[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(CC(O)CF)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CC(O)CF)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CCCO)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl.O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2CCCCC2)cc1F.

What is the InChIKey of bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-fluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[3-hydroxypropyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?

The InChIKey is HRNUIQGSJSYDAQ-JKAAVDEISA-N. The full InChI is InChI=1S/2C26H27ClF4N4O2S.C22H27ClF2N4O2S.C21H27ClF2N4O3S.2C19H25ClF2N4O3S2/c2*1-35(2)24-7-6-17(16-4-3-5-18(10-16)26(29,30)31)11-23(24)34-22-13-21(28)25(12-20(22)27)38(36,37)14-19-8-9-32-15-33-19;23-15-13-20(32(30,31)28-22-10-6-9-21(25)27-22)16(24)14-18(15)26-17-7-2-3-8-19(17)29-11-4-1-5-12-29;1-28(10-5-11-29)18-7-3-2-6-16(18)25-17-13-15(23)19(12-14(17)22)32(30,31)27-21-9-4-8-20(24)26-21;2*1-26(11-12(27)10-21)17-5-3-2-4-15(17)24-16-9-14(22)18(8-13(16)20)31(28,29)25-19-23-6-7-30-19/h2*3-5,8-10,12-13,15,17,23-24,34H,6-7,11,14H2,1-2H3;6,9-10,13-14,17,19,26H,1-5,7-8,11-12H2,(H,27,28);4,8-9,12-13,16,18,25,29H,2-3,5-7,10-11H2,1H3,(H,26,27);2*6-9,12,15,17,24,27H,2-5,10-11H2,1H3,(H,23,25)/t17-,23+,24+;17-,23-,24-;17-,19-;16-,18-;2*12?,15-,17-/m101000/s1.

What are the key properties of bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-fluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[3-hydroxypropyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?

bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-fluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[3-hydroxypropyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine has a molecular weight of 3106.10 g/mol, XLogP of 28.20, 47 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-fluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[3-hydroxypropyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 158566498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).