5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclopropyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine

C130H158Cl5F15N28O13S10 — CID 158384189

IUPAC5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclopropyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine
SMILESCN(C)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1C1CC1.CN(C1CCC1)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(C1CN(CC(F)(F)F)C1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN1CC(C(=O)N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.N#C[C@@H]1CCCN([C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.N#C[C@H]1CCCN([C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
InChIInChI=1S/C23H27ClF4N4O2S.C23H28F4N4O2S.C21H26ClF4N5O2S2.C21H27ClFN5O3S2.2C21H25ClFN5O2S2/c1-32(16-3-2-4-16)21-9-14(23(26,27)28)5-6-19(21)31-20-11-18(25)22(10-17(20)24)35(33,34)12-15-7-8-29-13-30-15;1-31(2)21-9-15(23(25,26)27)5-6-19(21)30-20-11-18(24)22(10-17(20)14-3-4-14)34(32,33)12-16-7-8-28-13-29-16;1-30(13-10-31(11-13)12-21(24,25)26)18-5-3-2-4-16(18)28-17-9-15(23)19(8-14(17)22)35(32,33)29-20-27-6-7-34-20;1-27-11-13(12-27)20(29)28(2)18-6-4-3-5-16(18)25-17-10-15(23)19(9-14(17)22)33(30,31)26-21-24-7-8-32-21;2*22-15-10-20(32(29,30)27-21-25-7-9-31-21)16(23)11-18(15)26-17-5-1-2-6-19(17)28-8-3-4-14(12-24)13-28/h7-8,10-11,13-14,16,19,21,31H,2-6,9,12H2,1H3;7-8,10-11,13-15,19,21,30H,3-6,9,12H2,1-2H3;6-9,13,16,18,28H,2-5,10-12H2,1H3,(H,27,29);7-10,13,16,18,25H,3-6,11-12H2,1-2H3,(H,24,26);2*7,9-11,14,17,19,26H,1-6,8,13H2,(H,25,27)/t14-,19-,21-;15-,19-,21-;2*16-,18-;14-,17+,19+;14-,17-,19-/m000010/s1
InChIKeyGWEBFKSTBQZIDT-DMIFPRPNSA-N
MW3103.78 g/mol
LogP27.29
Rot. Bonds41

About 5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclopropyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine

5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclopropyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine (PubChem CID 158384189) has the molecular formula C130H158Cl5F15N28O13S10 and a molecular weight of 3103.78 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclopropyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclopropyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine
PubChem CID158384189
Molecular FormulaC130H158Cl5F15N28O13S10
Molecular Weight3103.78 g/mol
Exact Mass3098.80
IUPAC Name5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclopropyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine
SMILESCN(C)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1C1CC1.CN(C1CCC1)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(C1CN(CC(F)(F)F)C1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN1CC(C(=O)N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.N#C[C@@H]1CCCN([C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.N#C[C@H]1CCCN([C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
InChIInChI=1S/C23H27ClF4N4O2S.C23H28F4N4O2S.C21H26ClF4N5O2S2.C21H27ClFN5O3S2.2C21H25ClFN5O2S2/c1-32(16-3-2-4-16)21-9-14(23(26,27)28)5-6-19(21)31-20-11-18(25)22(10-17(20)24)35(33,34)12-15-7-8-29-13-30-15;1-31(2)21-9-15(23(25,26)27)5-6-19(21)30-20-11-18(24)22(10-17(20)14-3-4-14)34(32,33)12-16-7-8-28-13-29-16;1-30(13-10-31(11-13)12-21(24,25)26)18-5-3-2-4-16(18)28-17-9-15(23)19(8-14(17)22)35(32,33)29-20-27-6-7-34-20;1-27-11-13(12-27)20(29)28(2)18-6-4-3-5-16(18)25-17-10-15(23)19(9-14(17)22)33(30,31)26-21-24-7-8-32-21;2*22-15-10-20(32(29,30)27-21-25-7-9-31-21)16(23)11-18(15)26-17-5-1-2-6-19(17)28-8-3-4-14(12-24)13-28/h7-8,10-11,13-14,16,19,21,31H,2-6,9,12H2,1H3;7-8,10-11,13-15,19,21,30H,3-6,9,12H2,1-2H3;6-9,13,16,18,28H,2-5,10-12H2,1H3,(H,27,29);7-10,13,16,18,25H,3-6,11-12H2,1-2H3,(H,24,26);2*7,9-11,14,17,19,26H,1-6,8,13H2,(H,25,27)/t14-,19-,21-;15-,19-,21-;2*16-,18-;14-,17+,19+;14-,17-,19-/m000010/s1
InChIKeyGWEBFKSTBQZIDT-DMIFPRPNSA-N
XLogP27.29
TPSA518.83 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds41
Heavy Atoms201
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003103.78
LogP ≤ 527.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1040

Analyze 5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclopropyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclopropyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
The IUPAC name of 5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclopropyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine (CID 158384189) is 5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclopropyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine.
What is the SMILES notation for 5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclopropyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
The canonical SMILES for 5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclopropyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine is CN(C)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1C1CC1.CN(C1CCC1)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(C1CN(CC(F)(F)F)C1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN1CC(C(=O)N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.N#C[C@@H]1CCCN([C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.N#C[C@H]1CCCN([C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.
What is the InChIKey of 5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclopropyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
The InChIKey is GWEBFKSTBQZIDT-DMIFPRPNSA-N. The full InChI is InChI=1S/C23H27ClF4N4O2S.C23H28F4N4O2S.C21H26ClF4N5O2S2.C21H27ClFN5O3S2.2C21H25ClFN5O2S2/c1-32(16-3-2-4-16)21-9-14(23(26,27)28)5-6-19(21)31-20-11-18(25)22(10-17(20)24)35(33,34)12-15-7-8-29-13-30-15;1-31(2)21-9-15(23(25,26)27)5-6-19(21)30-20-11-18(24)22(10-17(20)14-3-4-14)34(32,33)12-16-7-8-28-13-29-16;1-30(13-10-31(11-13)12-21(24,25)26)18-5-3-2-4-16(18)28-17-9-15(23)19(8-14(17)22)35(32,33)29-20-27-6-7-34-20;1-27-11-13(12-27)20(29)28(2)18-6-4-3-5-16(18)25-17-10-15(23)19(9-14(17)22)33(30,31)26-21-24-7-8-32-21;2*22-15-10-20(32(29,30)27-21-25-7-9-31-21)16(23)11-18(15)26-17-5-1-2-6-19(17)28-8-3-4-14(12-24)13-28/h7-8,10-11,13-14,16,19,21,31H,2-6,9,12H2,1H3;7-8,10-11,13-15,19,21,30H,3-6,9,12H2,1-2H3;6-9,13,16,18,28H,2-5,10-12H2,1H3,(H,27,29);7-10,13,16,18,25H,3-6,11-12H2,1-2H3,(H,24,26);2*7,9-11,14,17,19,26H,1-6,8,13H2,(H,25,27)/t14-,19-,21-;15-,19-,21-;2*16-,18-;14-,17+,19+;14-,17-,19-/m000010/s1.
What are the key properties of 5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclopropyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclopropyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine has a molecular weight of 3103.78 g/mol, XLogP of 27.29, 41 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopiperidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclopropyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 158384189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).