lithium;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2-dimethyloxirane;formic acid;methane;perchlorate

C81H112Cl4F3LiN12O21S6 — CID 158322221

About lithium;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2-dimethyloxirane;formic acid;methane;perchlorate

lithium;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2-dimethyloxirane;formic acid;methane;perchlorate (PubChem CID 158322221) has the molecular formula C81H112Cl4F3LiN12O21S6 and a molecular weight of 1988.00 g/mol. Its IUPAC name is lithium;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2-dimethyloxirane;formic acid;methane;perchlorate.

Molecular Properties

• Compound Name: lithium;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2-dimethyloxirane;formic acid;methane;perchlorate
• PubChem CID: 158322221
• Molecular Formula: C81H112Cl4F3LiN12O21S6
• Molecular Weight: 1988.00 g/mol
• Exact Mass: 1984.53
• IUPAC Name: lithium;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2-dimethyloxirane;formic acid;methane;perchlorate
• SMILES: C.CC1(C)CO1.CN(CC(C)(C)O)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2nccs2)cc1Cl.COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCCC[C@@H]3N(C)CC(C)(C)O)cc2F)c(OC)c1.O=CO.O=CO.[Li+].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C29H38ClFN4O5S2.C25H30ClFN4O4S2.C20H28ClFN4O3S2.C4H8O.2CH2O2.CH4.ClHO4.Li/c1-29(2,36)18-34(3)25-9-7-6-8-23(25)33-24-16-22(31)27(15-21(24)30)42(37,38)35(28-32-12-13-41-28)17-19-10-11-20(39-4)14-26(19)40-5;1-28-20-6-4-5-7-21(20)30-22-14-19(27)24(13-18(22)26)37(32,33)31(25-29-10-11-36-25)15-16-8-9-17(34-2)12-23(16)35-3;1-20(2,27)12-26(3)17-7-5-4-6-15(17)24-16-11-14(22)18(10-13(16)21)31(28,29)25-19-23-8-9-30-19;1-4(2)3-5-4;2*2-1-3;;2-1(3,4)5;/h10-16,23,25,33,36H,6-9,17-18H2,1-5H3;8-14,20-21,28,30H,4-7,15H2,1-3H3;8-11,15,17,24,27H,4-7,12H2,1-3H3,(H,23,25);3H2,1-2H3;2*1H,(H,2,3);1H4;(H,2,3,4,5);/q;;;;;;;;+1/p-1/t23-,25-;20-,21-;15-,17-;;;;;;/m000....../s1
• InChIKey: GOZJOPRUEGPAKF-ANYRNLIDSA-M
• XLogP: 8.31
• TPSA: 470.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1988.00
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2-dimethyloxirane;formic acid;methane;perchlorate?

The IUPAC name of lithium;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2-dimethyloxirane;formic acid;methane;perchlorate (CID 158322221) is lithium;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2-dimethyloxirane;formic acid;methane;perchlorate.

What is the SMILES notation for lithium;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2-dimethyloxirane;formic acid;methane;perchlorate?

The canonical SMILES for lithium;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2-dimethyloxirane;formic acid;methane;perchlorate is C.CC1(C)CO1.CN(CC(C)(C)O)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2nccs2)cc1Cl.COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCCC[C@@H]3N(C)CC(C)(C)O)cc2F)c(OC)c1.O=CO.O=CO.[Li+].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of lithium;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2-dimethyloxirane;formic acid;methane;perchlorate?

The InChIKey is GOZJOPRUEGPAKF-ANYRNLIDSA-M. The full InChI is InChI=1S/C29H38ClFN4O5S2.C25H30ClFN4O4S2.C20H28ClFN4O3S2.C4H8O.2CH2O2.CH4.ClHO4.Li/c1-29(2,36)18-34(3)25-9-7-6-8-23(25)33-24-16-22(31)27(15-21(24)30)42(37,38)35(28-32-12-13-41-28)17-19-10-11-20(39-4)14-26(19)40-5;1-28-20-6-4-5-7-21(20)30-22-14-19(27)24(13-18(22)26)37(32,33)31(25-29-10-11-36-25)15-16-8-9-17(34-2)12-23(16)35-3;1-20(2,27)12-26(3)17-7-5-4-6-15(17)24-16-11-14(22)18(10-13(16)21)31(28,29)25-19-23-8-9-30-19;1-4(2)3-5-4;2*2-1-3;;2-1(3,4)5;/h10-16,23,25,33,36H,6-9,17-18H2,1-5H3;8-14,20-21,28,30H,4-7,15H2,1-3H3;8-11,15,17,24,27H,4-7,12H2,1-3H3,(H,23,25);3H2,1-2H3;2*1H,(H,2,3);1H4;(H,2,3,4,5);/q;;;;;;;;+1/p-1/t23-,25-;20-,21-;15-,17-;;;;;;/m000....../s1.

What are the key properties of lithium;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2-dimethyloxirane;formic acid;methane;perchlorate?

lithium;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2-dimethyloxirane;formic acid;methane;perchlorate has a molecular weight of 1988.00 g/mol, XLogP of 8.31, 30 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2-hydroxy-2-methylpropyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2-dimethyloxirane;formic acid;methane;perchlorate is sourced from PubChem (CID 158322221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).