5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide

C145H165Cl6F17N30O15S6 — CID 158172211

IUPAC5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCCCc1cccc([C@H]2CC[C@H](Nc3cc(F)c(S(=O)(=O)Nc4ccncn4)cc3Cl)[C@@H](N(C)C)C2)c1.CN(C)[C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@@H](c2cccc(OC(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC[C@@](F)(CO)C2)cc1F.O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC[C@](F)(CO)C2)cc1F
InChIInChI=1S/C27H33ClFN5O2S.C25H26ClF4N5O3S.C25H26ClF4N5O2S.C24H24ClF4N5O2S.2C22H28ClF2N5O3S/c1-4-6-18-7-5-8-19(13-18)20-9-10-23(25(14-20)34(2)3)32-24-16-22(29)26(15-21(24)28)37(35,36)33-27-11-12-30-17-31-27;1-35(2)22-11-16(15-4-3-5-17(10-15)38-25(28,29)30)6-7-20(22)33-21-13-19(27)23(12-18(21)26)39(36,37)34-24-8-9-31-14-32-24;1-35(2)22-11-16(15-3-6-17(7-4-15)25(28,29)30)5-8-20(22)33-21-13-19(27)23(12-18(21)26)38(36,37)34-24-9-10-31-14-32-24;1-30-21-10-15(14-3-2-4-16(9-14)24(27,28)29)5-6-19(21)33-20-12-18(26)22(11-17(20)25)37(35,36)34-23-7-8-31-13-32-23;2*23-15-10-20(34(32,33)29-21-6-8-26-14-27-21)16(24)11-18(15)28-17-4-1-2-5-19(17)30-9-3-7-22(25,12-30)13-31/h5,7-8,11-13,15-17,20,23,25,32H,4,6,9-10,14H2,1-3H3,(H,30,31,33);3-5,8-10,12-14,16,20,22,33H,6-7,11H2,1-2H3,(H,31,32,34);3-4,6-7,9-10,12-14,16,20,22,33H,5,8,11H2,1-2H3,(H,31,32,34);2-4,7-9,11-13,15,19,21,30,33H,5-6,10H2,1H3,(H,31,32,34);2*6,8,10-11,14,17,19,28,31H,1-5,7,9,12-13H2,(H,26,27,29)/t20-,23-,25-;2*16-,20-,22-;15-,19-,21-;17-,19-,22+;17-,19-,22-/m000000/s1
InChIKeyFXOZNONFIHWARF-JUNMDKSQSA-N
MW3296.20 g/mol
LogP29.72
Rot. Bonds45

About 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 158172211) has the molecular formula C145H165Cl6F17N30O15S6 and a molecular weight of 3296.20 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID158172211
Molecular FormulaC145H165Cl6F17N30O15S6
Molecular Weight3296.20 g/mol
Exact Mass3290.93
IUPAC Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCCCc1cccc([C@H]2CC[C@H](Nc3cc(F)c(S(=O)(=O)Nc4ccncn4)cc3Cl)[C@@H](N(C)C)C2)c1.CN(C)[C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@@H](c2cccc(OC(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC[C@@](F)(CO)C2)cc1F.O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC[C@](F)(CO)C2)cc1F
InChIInChI=1S/C27H33ClFN5O2S.C25H26ClF4N5O3S.C25H26ClF4N5O2S.C24H24ClF4N5O2S.2C22H28ClF2N5O3S/c1-4-6-18-7-5-8-19(13-18)20-9-10-23(25(14-20)34(2)3)32-24-16-22(29)26(15-21(24)28)37(35,36)33-27-11-12-30-17-31-27;1-35(2)22-11-16(15-4-3-5-17(10-15)38-25(28,29)30)6-7-20(22)33-21-13-19(27)23(12-18(21)26)39(36,37)34-24-8-9-31-14-32-24;1-35(2)22-11-16(15-3-6-17(7-4-15)25(28,29)30)5-8-20(22)33-21-13-19(27)23(12-18(21)26)38(36,37)34-24-9-10-31-14-32-24;1-30-21-10-15(14-3-2-4-16(9-14)24(27,28)29)5-6-19(21)33-20-12-18(26)22(11-17(20)25)37(35,36)34-23-7-8-31-13-32-23;2*23-15-10-20(34(32,33)29-21-6-8-26-14-27-21)16(24)11-18(15)28-17-4-1-2-5-19(17)30-9-3-7-22(25,12-30)13-31/h5,7-8,11-13,15-17,20,23,25,32H,4,6,9-10,14H2,1-3H3,(H,30,31,33);3-5,8-10,12-14,16,20,22,33H,6-7,11H2,1-2H3,(H,31,32,34);3-4,6-7,9-10,12-14,16,20,22,33H,5,8,11H2,1-2H3,(H,31,32,34);2-4,7-9,11-13,15,19,21,30,33H,5-6,10H2,1H3,(H,31,32,34);2*6,8,10-11,14,17,19,28,31H,1-5,7,9,12-13H2,(H,26,27,29)/t20-,23-,25-;2*16-,20-,22-;15-,19-,21-;17-,19-,22+;17-,19-,22-/m000000/s1
InChIKeyFXOZNONFIHWARF-JUNMDKSQSA-N
XLogP29.72
TPSA581.80 Ų
H-Bond Donors15
H-Bond Acceptors39
Rotatable Bonds45
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003296.20
LogP ≤ 529.72
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1039

Analyze 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Related Compounds

US10457654, Example 225
CID 134429686
US11028075, Example 14
CID 139433630
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134429890
5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
CID 134429906
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134429928
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134438162
4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139433655
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 140862816
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 142330153
5-bromo-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
CID 157324899
benzyl carbonochloridate;benzyl N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-[(1S,2S,5S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate;tert-butyl N-[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;1-methylazetidine-3-carboxylic acid
CID 157341923
dicesium;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide;5-chloro-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide;5,6-dichloro-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide;(1S,2S,4S)-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;formic acid;hydride;methane;oxido formate
CID 157466540

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (CID 158172211) is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is CCCc1cccc([C@H]2CC[C@H](Nc3cc(F)c(S(=O)(=O)Nc4ccncn4)cc3Cl)[C@@H](N(C)C)C2)c1.CN(C)[C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@@H](c2cccc(OC(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC[C@@](F)(CO)C2)cc1F.O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC[C@](F)(CO)C2)cc1F.
What is the InChIKey of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is FXOZNONFIHWARF-JUNMDKSQSA-N. The full InChI is InChI=1S/C27H33ClFN5O2S.C25H26ClF4N5O3S.C25H26ClF4N5O2S.C24H24ClF4N5O2S.2C22H28ClF2N5O3S/c1-4-6-18-7-5-8-19(13-18)20-9-10-23(25(14-20)34(2)3)32-24-16-22(29)26(15-21(24)28)37(35,36)33-27-11-12-30-17-31-27;1-35(2)22-11-16(15-4-3-5-17(10-15)38-25(28,29)30)6-7-20(22)33-21-13-19(27)23(12-18(21)26)39(36,37)34-24-8-9-31-14-32-24;1-35(2)22-11-16(15-3-6-17(7-4-15)25(28,29)30)5-8-20(22)33-21-13-19(27)23(12-18(21)26)38(36,37)34-24-9-10-31-14-32-24;1-30-21-10-15(14-3-2-4-16(9-14)24(27,28)29)5-6-19(21)33-20-12-18(26)22(11-17(20)25)37(35,36)34-23-7-8-31-13-32-23;2*23-15-10-20(34(32,33)29-21-6-8-26-14-27-21)16(24)11-18(15)28-17-4-1-2-5-19(17)30-9-3-7-22(25,12-30)13-31/h5,7-8,11-13,15-17,20,23,25,32H,4,6,9-10,14H2,1-3H3,(H,30,31,33);3-5,8-10,12-14,16,20,22,33H,6-7,11H2,1-2H3,(H,31,32,34);3-4,6-7,9-10,12-14,16,20,22,33H,5,8,11H2,1-2H3,(H,31,32,34);2-4,7-9,11-13,15,19,21,30,33H,5-6,10H2,1H3,(H,31,32,34);2*6,8,10-11,14,17,19,28,31H,1-5,7,9,12-13H2,(H,26,27,29)/t20-,23-,25-;2*16-,20-,22-;15-,19-,21-;17-,19-,22+;17-,19-,22-/m000000/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 3296.20 g/mol, XLogP of 29.72, 45 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 158172211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).