5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2-methylpropanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C110H146Cl5F5N24O13S10 — CID 160654121

IUPAC5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2-methylpropanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(C)C(=O)N1CC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.CC(C)CC(=O)N1CC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.CC(C)CC(=O)N1CC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.CN(C)[C@@H]1CCCCC[C@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.N#CC1CCN([C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIInChI=1S/2C24H33ClFN5O3S2.C23H31ClFN5O3S2.C21H25ClFN5O2S2.C18H24ClFN4O2S2/c2*1-15(2)10-23(32)31-13-16(14-31)30(3)21-7-5-4-6-19(21)28-20-12-18(26)22(11-17(20)25)36(33,34)29-24-27-8-9-35-24;1-14(2)22(31)30-12-15(13-30)29(3)20-7-5-4-6-18(20)27-19-11-17(25)21(10-16(19)24)35(32,33)28-23-26-8-9-34-23;22-15-11-20(32(29,30)27-21-25-7-10-31-21)16(23)12-18(15)26-17-3-1-2-4-19(17)28-8-5-14(13-24)6-9-28;1-24(2)16-7-5-3-4-6-14(16)22-15-11-13(20)17(10-12(15)19)28(25,26)23-18-21-8-9-27-18/h2*8-9,11-12,15-16,19,21,28H,4-7,10,13-14H2,1-3H3,(H,27,29);8-11,14-15,18,20,27H,4-7,12-13H2,1-3H3,(H,26,28);7,10-12,14,17,19,26H,1-6,8-9H2,(H,25,27);8-11,14,16,22H,3-7H2,1-2H3,(H,21,23)/t2*19-,21-;18-,20-;17-,19-;14-,16-/m00001/s1
InChIKeyRKUXCTXDASJMCE-USECUPCMSA-N
MW2605.46 g/mol
LogP22.66
Rot. Bonds38

About 5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2-methylpropanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2-methylpropanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 160654121) has the molecular formula C110H146Cl5F5N24O13S10 and a molecular weight of 2605.46 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2-methylpropanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2-methylpropanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID160654121
Molecular FormulaC110H146Cl5F5N24O13S10
Molecular Weight2605.46 g/mol
Exact Mass2600.71
IUPAC Name5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2-methylpropanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(C)C(=O)N1CC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.CC(C)CC(=O)N1CC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.CC(C)CC(=O)N1CC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.CN(C)[C@@H]1CCCCC[C@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.N#CC1CCN([C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIInChI=1S/2C24H33ClFN5O3S2.C23H31ClFN5O3S2.C21H25ClFN5O2S2.C18H24ClFN4O2S2/c2*1-15(2)10-23(32)31-13-16(14-31)30(3)21-7-5-4-6-19(21)28-20-12-18(26)22(11-17(20)25)36(33,34)29-24-27-8-9-35-24;1-14(2)22(31)30-12-15(13-30)29(3)20-7-5-4-6-18(20)27-19-11-17(25)21(10-16(19)24)35(32,33)28-23-26-8-9-34-23;22-15-11-20(32(29,30)27-21-25-7-10-31-21)16(23)12-18(15)26-17-3-1-2-4-19(17)28-8-5-14(13-24)6-9-28;1-24(2)16-7-5-3-4-6-14(16)22-15-11-13(20)17(10-12(15)19)28(25,26)23-18-21-8-9-27-18/h2*8-9,11-12,15-16,19,21,28H,4-7,10,13-14H2,1-3H3,(H,27,29);8-11,14-15,18,20,27H,4-7,12-13H2,1-3H3,(H,26,28);7,10-12,14,17,19,26H,1-6,8-9H2,(H,25,27);8-11,14,16,22H,3-7H2,1-2H3,(H,21,23)/t2*19-,21-;18-,20-;17-,19-;14-,16-/m00001/s1
InChIKeyRKUXCTXDASJMCE-USECUPCMSA-N
XLogP22.66
TPSA456.37 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds38
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002605.46
LogP ≤ 522.66
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Analyze 5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2-methylpropanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2-methylpropanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2-methylpropanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 160654121) is 5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2-methylpropanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2-methylpropanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2-methylpropanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CC(C)C(=O)N1CC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.CC(C)CC(=O)N1CC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.CC(C)CC(=O)N1CC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.CN(C)[C@@H]1CCCCC[C@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.N#CC1CCN([C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1.
What is the InChIKey of 5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2-methylpropanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is RKUXCTXDASJMCE-USECUPCMSA-N. The full InChI is InChI=1S/2C24H33ClFN5O3S2.C23H31ClFN5O3S2.C21H25ClFN5O2S2.C18H24ClFN4O2S2/c2*1-15(2)10-23(32)31-13-16(14-31)30(3)21-7-5-4-6-19(21)28-20-12-18(26)22(11-17(20)25)36(33,34)29-24-27-8-9-35-24;1-14(2)22(31)30-12-15(13-30)29(3)20-7-5-4-6-18(20)27-19-11-17(25)21(10-16(19)24)35(32,33)28-23-26-8-9-34-23;22-15-11-20(32(29,30)27-21-25-7-10-31-21)16(23)12-18(15)26-17-3-1-2-4-19(17)28-8-5-14(13-24)6-9-28;1-24(2)16-7-5-3-4-6-14(16)22-15-11-13(20)17(10-12(15)19)28(25,26)23-18-21-8-9-27-18/h2*8-9,11-12,15-16,19,21,28H,4-7,10,13-14H2,1-3H3,(H,27,29);8-11,14-15,18,20,27H,4-7,12-13H2,1-3H3,(H,26,28);7,10-12,14,17,19,26H,1-6,8-9H2,(H,25,27);8-11,14,16,22H,3-7H2,1-2H3,(H,21,23)/t2*19-,21-;18-,20-;17-,19-;14-,16-/m00001/s1.
What are the key properties of 5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2-methylpropanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2-methylpropanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 2605.46 g/mol, XLogP of 22.66, 38 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S)-2-(4-cyanopiperidin-1-yl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(3-methylbutanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-[1-(2-methylpropanoyl)azetidin-3-yl]amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 160654121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).