5-chloro-4-[[(1S,3R,4R,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3S,4S,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide

C98H114Cl5F14N21O11S9 — CID 158955517

About 5-chloro-4-[[(1S,3R,4R,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3S,4S,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide

5-chloro-4-[[(1S,3R,4R,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3S,4S,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide (PubChem CID 158955517) has the molecular formula C98H114Cl5F14N21O11S9 and a molecular weight of 2493.97 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,3R,4R,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3S,4S,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-4-[[(1S,3R,4R,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3S,4S,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide
• PubChem CID: 158955517
• Molecular Formula: C98H114Cl5F14N21O11S9
• Molecular Weight: 2493.97 g/mol
• Exact Mass: 2489.47
• IUPAC Name: 5-chloro-4-[[(1S,3R,4R,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3S,4S,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide
• SMILES: CN(C)[C@@H]1C[C@@H]2[C@H](C[C@H]1Nc1cc(F)c(S(=O)(=O)Nc3nccs3)cc1Cl)C2(F)F.CN(C)[C@H]1C[C@@H]2[C@H](C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc3nccs3)cc1Cl)C2(F)F.CN(C)[C@H]1C[C@H]2[C@@H](C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc3nccs3)cc1Cl)C2(F)F.CN1CC[C@@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.O=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@H]2CC[C@H](C(F)(F)F)C[C@@H]2N2CCCCC2)cc1F
• InChI: InChI=1S/C23H27ClF4N4O2S.C21H27ClFN5O3S2.3C18H20ClF3N4O2S2/c24-17-11-22(35(33,34)13-16-6-7-29-14-30-16)18(25)12-20(17)31-19-5-4-15(23(26,27)28)10-21(19)32-8-2-1-3-9-32;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;3*1-26(2)15-6-10-9(18(10,21)22)5-14(15)24-13-8-12(20)16(7-11(13)19)30(27,28)25-17-23-3-4-29-17/h6-7,11-12,14-15,19,21,31H,1-5,8-10,13H2;8,10-12,15,17-18,25H,3-7,9H2,1-2H3,(H,24,26);3*3-4,7-10,14-15,24H,5-6H2,1-2H3,(H,23,25)/t15-,19-,21-;15-,17-,18+;2*9-,10+,14+,15+;9-,10+,14-,15-/m00100/s1
• InChIKey: JLYKVUOYVDTKFR-HUCNQFOKSA-N
• XLogP: 21.23
• TPSA: 392.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2493.97
LogP ≤ 5	21.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,3R,4R,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3S,4S,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide?

The IUPAC name of 5-chloro-4-[[(1S,3R,4R,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3S,4S,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide (CID 158955517) is 5-chloro-4-[[(1S,3R,4R,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3S,4S,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide.

What is the SMILES notation for 5-chloro-4-[[(1S,3R,4R,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3S,4S,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide?

The canonical SMILES for 5-chloro-4-[[(1S,3R,4R,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3S,4S,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide is CN(C)[C@@H]1C[C@@H]2[C@H](C[C@H]1Nc1cc(F)c(S(=O)(=O)Nc3nccs3)cc1Cl)C2(F)F.CN(C)[C@H]1C[C@@H]2[C@H](C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc3nccs3)cc1Cl)C2(F)F.CN(C)[C@H]1C[C@H]2[C@@H](C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc3nccs3)cc1Cl)C2(F)F.CN1CC[C@@H]1C(=O)N(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.O=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@H]2CC[C@H](C(F)(F)F)C[C@@H]2N2CCCCC2)cc1F.

What is the InChIKey of 5-chloro-4-[[(1S,3R,4R,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3S,4S,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide?

The InChIKey is JLYKVUOYVDTKFR-HUCNQFOKSA-N. The full InChI is InChI=1S/C23H27ClF4N4O2S.C21H27ClFN5O3S2.3C18H20ClF3N4O2S2/c24-17-11-22(35(33,34)13-16-6-7-29-14-30-16)18(25)12-20(17)31-19-5-4-15(23(26,27)28)10-21(19)32-8-2-1-3-9-32;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;3*1-26(2)15-6-10-9(18(10,21)22)5-14(15)24-13-8-12(20)16(7-11(13)19)30(27,28)25-17-23-3-4-29-17/h6-7,11-12,14-15,19,21,31H,1-5,8-10,13H2;8,10-12,15,17-18,25H,3-7,9H2,1-2H3,(H,24,26);3*3-4,7-10,14-15,24H,5-6H2,1-2H3,(H,23,25)/t15-,19-,21-;15-,17-,18+;2*9-,10+,14+,15+;9-,10+,14-,15-/m00100/s1.

What are the key properties of 5-chloro-4-[[(1S,3R,4R,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3S,4S,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide?

5-chloro-4-[[(1S,3R,4R,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3S,4S,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide has a molecular weight of 2493.97 g/mol, XLogP of 21.23, 31 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[(1S,3R,4R,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3S,4S,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline;(2R)-N-[(1S,2S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]-N,1-dimethylazetidine-2-carboxamide is sourced from PubChem (CID 158955517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).