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;(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;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]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

C135H159Cl5F15N27O13S9 — CID 159903746

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;(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;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]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(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(C1CCC1)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)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/C26H27ClF4N4O2S.C23H27ClF4N4O2S.C23H28F4N4O2S.C21H27ClFN5O3S2.2C21H25ClFN5O2S2/c1-35(2)24-11-17(16-4-3-5-18(10-16)26(29,30)31)6-7-22(24)34-23-13-21(28)25(12-20(23)27)38(36,37)14-19-8-9-32-15-33-19;1-32(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;1-27-11-13(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/h3-5,8-10,12-13,15,17,22,24,34H,6-7,11,14H2,1-2H3;7-8,10-11,13-14,16,19,21,31H,2-6,9,12H2,1H3;7-8,10-11,13-15,19,21,30H,3-6,9,12H2,1-2H3;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)/t17-,22-,24-;14-,19-,21-;15-,19-,21-;16-,18-;14-,17+,19+;14-,17-,19-/m000010/s1
InChIKeyNWHHOUAFRTXADZ-FDVLWMIESA-N
MW3118.77 g/mol
LogP28.59
Rot. Bonds40

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;(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;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]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;(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;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]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 159903746) has the molecular formula C135H159Cl5F15N27O13S9 and a molecular weight of 3118.77 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;(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;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]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;(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;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]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 CID159903746
Molecular FormulaC135H159Cl5F15N27O13S9
Molecular Weight3118.77 g/mol
Exact Mass3113.83
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;(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;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]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(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(C1CCC1)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)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/C26H27ClF4N4O2S.C23H27ClF4N4O2S.C23H28F4N4O2S.C21H27ClFN5O3S2.2C21H25ClFN5O2S2/c1-35(2)24-11-17(16-4-3-5-18(10-16)26(29,30)31)6-7-22(24)34-23-13-21(28)25(12-20(23)27)38(36,37)14-19-8-9-32-15-33-19;1-32(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;1-27-11-13(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/h3-5,8-10,12-13,15,17,22,24,34H,6-7,11,14H2,1-2H3;7-8,10-11,13-14,16,19,21,31H,2-6,9,12H2,1H3;7-8,10-11,13-15,19,21,30H,3-6,9,12H2,1-2H3;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)/t17-,22-,24-;14-,19-,21-;15-,19-,21-;16-,18-;14-,17+,19+;14-,17-,19-/m000010/s1
InChIKeyNWHHOUAFRTXADZ-FDVLWMIESA-N
XLogP28.59
TPSA516.45 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds40
Heavy Atoms204
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003118.77
LogP ≤ 528.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

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;(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;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]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;(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;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]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;(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;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]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 159903746) 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;(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;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]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;(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;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]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;(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;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]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(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(C1CCC1)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)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;(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;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]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 NWHHOUAFRTXADZ-FDVLWMIESA-N. The full InChI is InChI=1S/C26H27ClF4N4O2S.C23H27ClF4N4O2S.C23H28F4N4O2S.C21H27ClFN5O3S2.2C21H25ClFN5O2S2/c1-35(2)24-11-17(16-4-3-5-18(10-16)26(29,30)31)6-7-22(24)34-23-13-21(28)25(12-20(23)27)38(36,37)14-19-8-9-32-15-33-19;1-32(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;1-27-11-13(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/h3-5,8-10,12-13,15,17,22,24,34H,6-7,11,14H2,1-2H3;7-8,10-11,13-14,16,19,21,31H,2-6,9,12H2,1H3;7-8,10-11,13-15,19,21,30H,3-6,9,12H2,1-2H3;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)/t17-,22-,24-;14-,19-,21-;15-,19-,21-;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;(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;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]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;(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;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]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 3118.77 g/mol, XLogP of 28.59, 40 rotatable bonds, 9 hydrogen bond donors, and 39 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;(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;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]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 159903746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).