5-chloro-4-[[(1S,2S)-2-[(3,3-difluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;5-cyclopropyl-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine

C126H152Cl4F15N21O16S11 — CID 160896148

IUPAC5-chloro-4-[[(1S,2S)-2-[(3,3-difluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;5-cyclopropyl-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine
SMILESCN(C)[C@H]1CC=C(C(F)(F)F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(C)[C@H]1CCCC[C@@H]1N1CCOc2cc(S(=O)(=O)Cc3nccs3)c(F)cc21.CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(CC(O)C(F)F)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CCO)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1C1CC1.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC(O)CC2)cc1F
InChIInChI=1S/C25H26ClF4N3O2S2.C23H30F2N4O3S.C20H26ClFN4O3S2.C20H26FN3O3S2.C19H20ClF4N3O2S2.C19H24ClF3N4O3S2/c1-33(2)22-11-16(15-4-3-5-17(10-15)25(28,29)30)6-7-20(22)32-21-13-19(27)23(12-18(21)26)37(34,35)14-24-31-8-9-36-24;1-29(11-12-30)20-6-3-2-5-18(20)26-19-14-17(24)21(13-16(19)15-9-10-15)33(31,32)28-23-8-4-7-22(25)27-23;21-14-11-19(31(28,29)25-20-23-7-10-30-20)15(22)12-17(14)24-16-3-1-2-4-18(16)26-8-5-13(27)6-9-26;1-23(2)15-5-3-4-6-16(15)24-8-9-27-18-12-19(14(21)11-17(18)24)29(25,26)13-20-22-7-10-28-20;1-27(2)16-4-3-11(19(22,23)24)7-15(16)26-14-9-13(21)17(8-12(14)20)31(28,29)10-18-25-5-6-30-18;1-27(10-16(28)18(22)23)15-5-3-2-4-13(15)25-14-9-12(21)17(8-11(14)20)32(29,30)26-19-24-6-7-31-19/h3-5,8-10,12-13,16,20,22,32H,6-7,11,14H2,1-2H3;4,7-8,13-15,18,20,26,30H,2-3,5-6,9-12H2,1H3,(H,27,28);7,10-13,16,18,24,27H,1-6,8-9H2,(H,23,25);7,10-12,15-16H,3-6,8-9,13H2,1-2H3;3,5-6,8-9,15-16,26H,4,7,10H2,1-2H3;6-9,13,15-16,18,25,28H,2-5,10H2,1H3,(H,24,26)/t16-,20-,22-;18-,20-;16-,18-;2*15-,16-;13-,15-,16?/m000000/s1
InChIKeySOWZMOPTFOKFFF-MNDIARBRSA-N
MW2996.25 g/mol
LogP26.46
Rot. Bonds42

About 5-chloro-4-[[(1S,2S)-2-[(3,3-difluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;5-cyclopropyl-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine

5-chloro-4-[[(1S,2S)-2-[(3,3-difluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;5-cyclopropyl-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine (PubChem CID 160896148) has the molecular formula C126H152Cl4F15N21O16S11 and a molecular weight of 2996.25 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S)-2-[(3,3-difluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;5-cyclopropyl-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S)-2-[(3,3-difluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;5-cyclopropyl-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine
PubChem CID160896148
Molecular FormulaC126H152Cl4F15N21O16S11
Molecular Weight2996.25 g/mol
Exact Mass2991.72
IUPAC Name5-chloro-4-[[(1S,2S)-2-[(3,3-difluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;5-cyclopropyl-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine
SMILESCN(C)[C@H]1CC=C(C(F)(F)F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(C)[C@H]1CCCC[C@@H]1N1CCOc2cc(S(=O)(=O)Cc3nccs3)c(F)cc21.CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(CC(O)C(F)F)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CCO)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1C1CC1.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC(O)CC2)cc1F
InChIInChI=1S/C25H26ClF4N3O2S2.C23H30F2N4O3S.C20H26ClFN4O3S2.C20H26FN3O3S2.C19H20ClF4N3O2S2.C19H24ClF3N4O3S2/c1-33(2)22-11-16(15-4-3-5-17(10-15)25(28,29)30)6-7-20(22)32-21-13-19(27)23(12-18(21)26)37(34,35)14-24-31-8-9-36-24;1-29(11-12-30)20-6-3-2-5-18(20)26-19-14-17(24)21(13-16(19)15-9-10-15)33(31,32)28-23-8-4-7-22(25)27-23;21-14-11-19(31(28,29)25-20-23-7-10-30-20)15(22)12-17(14)24-16-3-1-2-4-18(16)26-8-5-13(27)6-9-26;1-23(2)15-5-3-4-6-16(15)24-8-9-27-18-12-19(14(21)11-17(18)24)29(25,26)13-20-22-7-10-28-20;1-27(2)16-4-3-11(19(22,23)24)7-15(16)26-14-9-13(21)17(8-12(14)20)31(28,29)10-18-25-5-6-30-18;1-27(10-16(28)18(22)23)15-5-3-2-4-13(15)25-14-9-12(21)17(8-11(14)20)32(29,30)26-19-24-6-7-31-19/h3-5,8-10,12-13,16,20,22,32H,6-7,11,14H2,1-2H3;4,7-8,13-15,18,20,26,30H,2-3,5-6,9-12H2,1H3,(H,27,28);7,10-13,16,18,24,27H,1-6,8-9H2,(H,23,25);7,10-12,15-16H,3-6,8-9,13H2,1-2H3;3,5-6,8-9,15-16,26H,4,7,10H2,1-2H3;6-9,13,15-16,18,25,28H,2-5,10H2,1H3,(H,24,26)/t16-,20-,22-;18-,20-;16-,18-;2*15-,16-;13-,15-,16?/m000000/s1
InChIKeySOWZMOPTFOKFFF-MNDIARBRSA-N
XLogP26.46
TPSA471.02 Ų
H-Bond Donors11
H-Bond Acceptors39
Rotatable Bonds42
Heavy Atoms193
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002996.25
LogP ≤ 526.46
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze 5-chloro-4-[[(1S,2S)-2-[(3,3-difluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;5-cyclopropyl-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S)-2-[(3,3-difluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;5-cyclopropyl-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine?
The IUPAC name of 5-chloro-4-[[(1S,2S)-2-[(3,3-difluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;5-cyclopropyl-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine (CID 160896148) is 5-chloro-4-[[(1S,2S)-2-[(3,3-difluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;5-cyclopropyl-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine.
What is the SMILES notation for 5-chloro-4-[[(1S,2S)-2-[(3,3-difluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;5-cyclopropyl-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine?
The canonical SMILES for 5-chloro-4-[[(1S,2S)-2-[(3,3-difluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;5-cyclopropyl-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine is CN(C)[C@H]1CC=C(C(F)(F)F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(C)[C@H]1CCCC[C@@H]1N1CCOc2cc(S(=O)(=O)Cc3nccs3)c(F)cc21.CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(CC(O)C(F)F)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CCO)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1C1CC1.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC(O)CC2)cc1F.
What is the InChIKey of 5-chloro-4-[[(1S,2S)-2-[(3,3-difluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;5-cyclopropyl-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine?
The InChIKey is SOWZMOPTFOKFFF-MNDIARBRSA-N. The full InChI is InChI=1S/C25H26ClF4N3O2S2.C23H30F2N4O3S.C20H26ClFN4O3S2.C20H26FN3O3S2.C19H20ClF4N3O2S2.C19H24ClF3N4O3S2/c1-33(2)22-11-16(15-4-3-5-17(10-15)25(28,29)30)6-7-20(22)32-21-13-19(27)23(12-18(21)26)37(34,35)14-24-31-8-9-36-24;1-29(11-12-30)20-6-3-2-5-18(20)26-19-14-17(24)21(13-16(19)15-9-10-15)33(31,32)28-23-8-4-7-22(25)27-23;21-14-11-19(31(28,29)25-20-23-7-10-30-20)15(22)12-17(14)24-16-3-1-2-4-18(16)26-8-5-13(27)6-9-26;1-23(2)15-5-3-4-6-16(15)24-8-9-27-18-12-19(14(21)11-17(18)24)29(25,26)13-20-22-7-10-28-20;1-27(2)16-4-3-11(19(22,23)24)7-15(16)26-14-9-13(21)17(8-12(14)20)31(28,29)10-18-25-5-6-30-18;1-27(10-16(28)18(22)23)15-5-3-2-4-13(15)25-14-9-12(21)17(8-11(14)20)32(29,30)26-19-24-6-7-31-19/h3-5,8-10,12-13,16,20,22,32H,6-7,11,14H2,1-2H3;4,7-8,13-15,18,20,26,30H,2-3,5-6,9-12H2,1H3,(H,27,28);7,10-13,16,18,24,27H,1-6,8-9H2,(H,23,25);7,10-12,15-16H,3-6,8-9,13H2,1-2H3;3,5-6,8-9,15-16,26H,4,7,10H2,1-2H3;6-9,13,15-16,18,25,28H,2-5,10H2,1H3,(H,24,26)/t16-,20-,22-;18-,20-;16-,18-;2*15-,16-;13-,15-,16?/m000000/s1.
What are the key properties of 5-chloro-4-[[(1S,2S)-2-[(3,3-difluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;5-cyclopropyl-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine?
5-chloro-4-[[(1S,2S)-2-[(3,3-difluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;5-cyclopropyl-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine has a molecular weight of 2996.25 g/mol, XLogP of 26.46, 42 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S)-2-[(3,3-difluoro-2-hydroxypropyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;5-cyclopropyl-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine is sourced from PubChem (CID 160896148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).