5-chloro-4-[[(3S,4S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-4-[[(1S,2S)-2-(dimethylamino)-5-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-methylazetidin-3-yl)-(2,2,2-trifluoroethyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C90H109Cl7F11N21O10S10 — CID 161031320

About 5-chloro-4-[[(3S,4S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-4-[[(1S,2S)-2-(dimethylamino)-5-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-methylazetidin-3-yl)-(2,2,2-trifluoroethyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-4-[[(3S,4S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-4-[[(1S,2S)-2-(dimethylamino)-5-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-methylazetidin-3-yl)-(2,2,2-trifluoroethyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 161031320) has the molecular formula C90H109Cl7F11N21O10S10 and a molecular weight of 2422.82 g/mol. Its IUPAC name is 5-chloro-4-[[(3S,4S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-4-[[(1S,2S)-2-(dimethylamino)-5-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-methylazetidin-3-yl)-(2,2,2-trifluoroethyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-4-[[(3S,4S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-4-[[(1S,2S)-2-(dimethylamino)-5-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-methylazetidin-3-yl)-(2,2,2-trifluoroethyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 161031320
• Molecular Formula: C90H109Cl7F11N21O10S10
• Molecular Weight: 2422.82 g/mol
• Exact Mass: 2417.35
• IUPAC Name: 5-chloro-4-[[(3S,4S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-4-[[(1S,2S)-2-(dimethylamino)-5-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-methylazetidin-3-yl)-(2,2,2-trifluoroethyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: CN(C)[C@H]1CC(F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(C)[C@H]1CC(F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(C)[C@H]1CC2C(C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc3nccs3)cc1Cl)C2(Cl)Cl.CN(C)[C@H]1CCC(F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN1CC(N(CC(F)(F)F)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
• InChI: InChI=1S/C21H26ClF4N5O2S2.C18H20Cl3FN4O2S2.3C17H21ClF2N4O2S2/c1-30-10-13(11-30)31(12-21(24,25)26)18-5-3-2-4-16(18)28-17-9-15(23)19(8-14(17)22)35(32,33)29-20-27-6-7-34-20;1-26(2)15-6-10-9(18(10,20)21)5-14(15)24-13-8-12(22)16(7-11(13)19)30(27,28)25-17-23-3-4-29-17;1-24(2)15-4-3-10(19)7-14(15)22-13-9-12(20)16(8-11(13)18)28(25,26)23-17-21-5-6-27-17;2*1-24(2)15-7-10(19)3-4-13(15)22-14-9-12(20)16(8-11(14)18)28(25,26)23-17-21-5-6-27-17/h6-9,13,16,18,28H,2-5,10-12H2,1H3,(H,27,29);3-4,7-10,14-15,24H,5-6H2,1-2H3,(H,23,25);5-6,8-10,14-15,22H,3-4,7H2,1-2H3,(H,21,23);2*5-6,8-10,13,15,22H,3-4,7H2,1-2H3,(H,21,23)/t16-,18-;9?,10?,14-,15-;10?,14-,15-;2*10?,13-,15-/m00000/s1
• InChIKey: TZQRTDUCPAZUKX-VMBYSCMMSA-N
• XLogP: 21.21
• TPSA: 374.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2422.82
LogP ≤ 5	21.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(3S,4S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-4-[[(1S,2S)-2-(dimethylamino)-5-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-methylazetidin-3-yl)-(2,2,2-trifluoroethyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-4-[[(3S,4S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-4-[[(1S,2S)-2-(dimethylamino)-5-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-methylazetidin-3-yl)-(2,2,2-trifluoroethyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 161031320) is 5-chloro-4-[[(3S,4S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-4-[[(1S,2S)-2-(dimethylamino)-5-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-methylazetidin-3-yl)-(2,2,2-trifluoroethyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-4-[[(3S,4S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-4-[[(1S,2S)-2-(dimethylamino)-5-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-methylazetidin-3-yl)-(2,2,2-trifluoroethyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-4-[[(3S,4S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-4-[[(1S,2S)-2-(dimethylamino)-5-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-methylazetidin-3-yl)-(2,2,2-trifluoroethyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN(C)[C@H]1CC(F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(C)[C@H]1CC(F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(C)[C@H]1CC2C(C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc3nccs3)cc1Cl)C2(Cl)Cl.CN(C)[C@H]1CCC(F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN1CC(N(CC(F)(F)F)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.

What is the InChIKey of 5-chloro-4-[[(3S,4S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-4-[[(1S,2S)-2-(dimethylamino)-5-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-methylazetidin-3-yl)-(2,2,2-trifluoroethyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is TZQRTDUCPAZUKX-VMBYSCMMSA-N. The full InChI is InChI=1S/C21H26ClF4N5O2S2.C18H20Cl3FN4O2S2.3C17H21ClF2N4O2S2/c1-30-10-13(11-30)31(12-21(24,25)26)18-5-3-2-4-16(18)28-17-9-15(23)19(8-14(17)22)35(32,33)29-20-27-6-7-34-20;1-26(2)15-6-10-9(18(10,20)21)5-14(15)24-13-8-12(22)16(7-11(13)19)30(27,28)25-17-23-3-4-29-17;1-24(2)15-4-3-10(19)7-14(15)22-13-9-12(20)16(8-11(13)18)28(25,26)23-17-21-5-6-27-17;2*1-24(2)15-7-10(19)3-4-13(15)22-14-9-12(20)16(8-11(14)18)28(25,26)23-17-21-5-6-27-17/h6-9,13,16,18,28H,2-5,10-12H2,1H3,(H,27,29);3-4,7-10,14-15,24H,5-6H2,1-2H3,(H,23,25);5-6,8-10,14-15,22H,3-4,7H2,1-2H3,(H,21,23);2*5-6,8-10,13,15,22H,3-4,7H2,1-2H3,(H,21,23)/t16-,18-;9?,10?,14-,15-;10?,14-,15-;2*10?,13-,15-/m00000/s1.

What are the key properties of 5-chloro-4-[[(3S,4S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-4-[[(1S,2S)-2-(dimethylamino)-5-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-methylazetidin-3-yl)-(2,2,2-trifluoroethyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

5-chloro-4-[[(3S,4S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-4-[[(1S,2S)-2-(dimethylamino)-5-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-methylazetidin-3-yl)-(2,2,2-trifluoroethyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 2422.82 g/mol, XLogP of 21.21, 32 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[(3S,4S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;bis(5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-4-[[(1S,2S)-2-(dimethylamino)-5-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-methylazetidin-3-yl)-(2,2,2-trifluoroethyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 161031320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).