(1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine

C130H153Cl7F15N21O13S11 — CID 158411286

IUPAC(1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine
SMILESCN(C)[C@H]1CC[C@@H](c2ccccc2F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(C)[C@H]1CC[C@H](c2ccccc2F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(C1CNC1)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2cccc(F)n2)cc1Cl.Cc1csc(CS(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](C(F)(F)F)C[C@@H]3N(C)C)cc2F)n1.Cc1nc(NS(=O)(=O)c2cc(Cl)c(N[C@H]3CCCC[C@@H]3N(C)C)cc2F)sc1Cl.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC[C@@H](CO)C2)cc1F
InChIInChI=1S/2C24H26ClF2N3O2S2.C23H26ClF5N4O2S.C21H28ClFN4O3S2.C20H24ClF4N3O2S2.C18H23Cl2FN4O2S2/c2*1-30(2)22-8-7-15(16-5-3-4-6-18(16)26)11-21(22)29-20-13-19(27)23(12-17(20)25)34(31,32)14-24-28-9-10-33-24;1-33(15-10-30-11-15)20-7-13(23(27,28)29)5-6-18(20)32-19-9-17(25)21(8-16(19)24)36(34,35)12-14-3-2-4-22(26)31-14;22-15-10-20(32(29,30)26-21-24-7-9-31-21)16(23)11-18(15)25-17-5-1-2-6-19(17)27-8-3-4-14(12-27)13-28;1-11-9-31-19(26-11)10-32(29,30)18-7-13(21)16(8-14(18)22)27-15-5-4-12(20(23,24)25)6-17(15)28(2)3;1-10-17(20)28-18(22-10)24-29(26,27)16-8-11(19)14(9-12(16)21)23-13-6-4-5-7-15(13)25(2)3/h2*3-6,9-10,12-13,15,21-22,29H,7-8,11,14H2,1-2H3;2-4,8-9,13,15,18,20,30,32H,5-7,10-12H2,1H3;7,9-11,14,17,19,25,28H,1-6,8,12-13H2,(H,24,26);7-9,12,15,17,27H,4-6,10H2,1-3H3;8-9,13,15,23H,4-7H2,1-3H3,(H,22,24)/t15-,21+,22+;15-,21-,22-;13-,18-,20-;14-,17+,19+;12-,15-,17-;13-,15-/m100100/s1
InChIKeyGZIPJABKRVYSMM-MROACYERSA-N
MW3103.67 g/mol
LogP30.29
Rot. Bonds40

About (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine

(1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine (PubChem CID 158411286) has the molecular formula C130H153Cl7F15N21O13S11 and a molecular weight of 3103.67 g/mol. Its IUPAC name is (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine
PubChem CID158411286
Molecular FormulaC130H153Cl7F15N21O13S11
Molecular Weight3103.67 g/mol
Exact Mass3097.65
IUPAC Name(1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine
SMILESCN(C)[C@H]1CC[C@@H](c2ccccc2F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(C)[C@H]1CC[C@H](c2ccccc2F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(C1CNC1)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2cccc(F)n2)cc1Cl.Cc1csc(CS(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](C(F)(F)F)C[C@@H]3N(C)C)cc2F)n1.Cc1nc(NS(=O)(=O)c2cc(Cl)c(N[C@H]3CCCC[C@@H]3N(C)C)cc2F)sc1Cl.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC[C@@H](CO)C2)cc1F
InChIInChI=1S/2C24H26ClF2N3O2S2.C23H26ClF5N4O2S.C21H28ClFN4O3S2.C20H24ClF4N3O2S2.C18H23Cl2FN4O2S2/c2*1-30(2)22-8-7-15(16-5-3-4-6-18(16)26)11-21(22)29-20-13-19(27)23(12-17(20)25)34(31,32)14-24-28-9-10-33-24;1-33(15-10-30-11-15)20-7-13(23(27,28)29)5-6-18(20)32-19-9-17(25)21(8-16(19)24)36(34,35)12-14-3-2-4-22(26)31-14;22-15-10-20(32(29,30)26-21-24-7-9-31-21)16(23)11-18(15)25-17-5-1-2-6-19(17)27-8-3-4-14(12-27)13-28;1-11-9-31-19(26-11)10-32(29,30)18-7-13(21)16(8-14(18)22)27-15-5-4-12(20(23,24)25)6-17(15)28(2)3;1-10-17(20)28-18(22-10)24-29(26,27)16-8-11(19)14(9-12(16)21)23-13-6-4-5-7-15(13)25(2)3/h2*3-6,9-10,12-13,15,21-22,29H,7-8,11,14H2,1-2H3;2-4,8-9,13,15,18,20,30,32H,5-7,10-12H2,1H3;7,9-11,14,17,19,25,28H,1-6,8,12-13H2,(H,24,26);7-9,12,15,17,27H,4-6,10H2,1-3H3;8-9,13,15,23H,4-7H2,1-3H3,(H,22,24)/t15-,21+,22+;15-,21-,22-;13-,18-,20-;14-,17+,19+;12-,15-,17-;13-,15-/m100100/s1
InChIKeyGZIPJABKRVYSMM-MROACYERSA-N
XLogP30.29
TPSA430.12 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds40
Heavy Atoms197
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003103.67
LogP ≤ 530.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine?
The IUPAC name of (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine (CID 158411286) is (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine.
What is the SMILES notation for (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine?
The canonical SMILES for (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine is CN(C)[C@H]1CC[C@@H](c2ccccc2F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(C)[C@H]1CC[C@H](c2ccccc2F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(C1CNC1)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2cccc(F)n2)cc1Cl.Cc1csc(CS(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](C(F)(F)F)C[C@@H]3N(C)C)cc2F)n1.Cc1nc(NS(=O)(=O)c2cc(Cl)c(N[C@H]3CCCC[C@@H]3N(C)C)cc2F)sc1Cl.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC[C@@H](CO)C2)cc1F.
What is the InChIKey of (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine?
The InChIKey is GZIPJABKRVYSMM-MROACYERSA-N. The full InChI is InChI=1S/2C24H26ClF2N3O2S2.C23H26ClF5N4O2S.C21H28ClFN4O3S2.C20H24ClF4N3O2S2.C18H23Cl2FN4O2S2/c2*1-30(2)22-8-7-15(16-5-3-4-6-18(16)26)11-21(22)29-20-13-19(27)23(12-17(20)25)34(31,32)14-24-28-9-10-33-24;1-33(15-10-30-11-15)20-7-13(23(27,28)29)5-6-18(20)32-19-9-17(25)21(8-16(19)24)36(34,35)12-14-3-2-4-22(26)31-14;22-15-10-20(32(29,30)26-21-24-7-9-31-21)16(23)11-18(15)25-17-5-1-2-6-19(17)27-8-3-4-14(12-27)13-28;1-11-9-31-19(26-11)10-32(29,30)18-7-13(21)16(8-14(18)22)27-15-5-4-12(20(23,24)25)6-17(15)28(2)3;1-10-17(20)28-18(22-10)24-29(26,27)16-8-11(19)14(9-12(16)21)23-13-6-4-5-7-15(13)25(2)3/h2*3-6,9-10,12-13,15,21-22,29H,7-8,11,14H2,1-2H3;2-4,8-9,13,15,18,20,30,32H,5-7,10-12H2,1H3;7,9-11,14,17,19,25,28H,1-6,8,12-13H2,(H,24,26);7-9,12,15,17,27H,4-6,10H2,1-3H3;8-9,13,15,23H,4-7H2,1-3H3,(H,22,24)/t15-,21+,22+;15-,21-,22-;13-,18-,20-;14-,17+,19+;12-,15-,17-;13-,15-/m100100/s1.
What are the key properties of (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine?
(1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine has a molecular weight of 3103.67 g/mol, XLogP of 30.29, 40 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]phenyl]-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;5-chloro-N-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfonyl]phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-(2-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2-diamine is sourced from PubChem (CID 158411286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).