(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(3R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine

C111H144Cl4F8N24O14S9 — CID 160974438

About (2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(3R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine

(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(3R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine (PubChem CID 160974438) has the molecular formula C111H144Cl4F8N24O14S9 and a molecular weight of 2620.93 g/mol. Its IUPAC name is (2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(3R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: (2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(3R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine
• PubChem CID: 160974438
• Molecular Formula: C111H144Cl4F8N24O14S9
• Molecular Weight: 2620.93 g/mol
• Exact Mass: 2616.74
• IUPAC Name: (2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(3R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine
• SMILES: CN(C)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1C1CCC1.CN1CCC[C@@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN1CCC[C@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN1CC[C@@H](C(=O)N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.CN1CC[C@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
• InChI: InChI=1S/C24H30F4N4O2S.3C22H29ClFN5O3S2.C21H27ClFN5O3S2/c1-32(2)22-10-16(24(26,27)28)6-7-20(22)31-21-12-19(25)23(11-18(21)15-4-3-5-15)35(33,34)13-17-8-9-29-14-30-17;2*1-28-10-5-8-19(28)21(30)29(2)18-7-4-3-6-16(18)26-17-13-15(24)20(12-14(17)23)34(31,32)27-22-25-9-11-33-22;1-28-9-7-14(13-28)21(30)29(2)19-6-4-3-5-17(19)26-18-12-16(24)20(11-15(18)23)34(31,32)27-22-25-8-10-33-22;1-27-9-7-18(27)20(29)28(2)17-6-4-3-5-15(17)25-16-12-14(23)19(11-13(16)22)33(30,31)26-21-24-8-10-32-21/h8-9,11-12,14-16,20,22,31H,3-7,10,13H2,1-2H3;2*9,11-13,16,18-19,26H,3-8,10H2,1-2H3,(H,25,27);8,10-12,14,17,19,26H,3-7,9,13H2,1-2H3,(H,25,27);8,10-12,15,17-18,25H,3-7,9H2,1-2H3,(H,24,26)/t16-,20-,22-;16-,18-,19+;16-,18-,19-;14-,17+,19+;15-,17-,18-/m00010/s1
• InChIKey: SYRFNIJECHJNOP-JWLFJYIOSA-N
• XLogP: 20.45
• TPSA: 453.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 35
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2620.93
LogP ≤ 5	20.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(3R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?

The IUPAC name of (2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(3R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine (CID 160974438) is (2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(3R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine.

What is the SMILES notation for (2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(3R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?

The canonical SMILES for (2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(3R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-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)cc1C1CCC1.CN1CCC[C@@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN1CCC[C@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN1CC[C@@H](C(=O)N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.CN1CC[C@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.

What is the InChIKey of (2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(3R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?

The InChIKey is SYRFNIJECHJNOP-JWLFJYIOSA-N. The full InChI is InChI=1S/C24H30F4N4O2S.3C22H29ClFN5O3S2.C21H27ClFN5O3S2/c1-32(2)22-10-16(24(26,27)28)6-7-20(22)31-21-12-19(25)23(11-18(21)15-4-3-5-15)35(33,34)13-17-8-9-29-14-30-17;2*1-28-10-5-8-19(28)21(30)29(2)18-7-4-3-6-16(18)26-17-13-15(24)20(12-14(17)23)34(31,32)27-22-25-9-11-33-22;1-28-9-7-14(13-28)21(30)29(2)19-6-4-3-5-17(19)26-18-12-16(24)20(11-15(18)23)34(31,32)27-22-25-8-10-33-22;1-27-9-7-18(27)20(29)28(2)17-6-4-3-5-15(17)25-16-12-14(23)19(11-13(16)22)33(30,31)26-21-24-8-10-32-21/h8-9,11-12,14-16,20,22,31H,3-7,10,13H2,1-2H3;2*9,11-13,16,18-19,26H,3-8,10H2,1-2H3,(H,25,27);8,10-12,14,17,19,26H,3-7,9,13H2,1-2H3,(H,25,27);8,10-12,15,17-18,25H,3-7,9H2,1-2H3,(H,24,26)/t16-,20-,22-;16-,18-,19+;16-,18-,19-;14-,17+,19+;15-,17-,18-/m00010/s1.

What are the key properties of (2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(3R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?

(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(3R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine has a molecular weight of 2620.93 g/mol, XLogP of 20.45, 35 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide;(2S)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-2-carboxamide;(3R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide;(1S,2S,4S)-1-N-[2-cyclobutyl-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 160974438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).