sodium;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;S-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl] ethanethioate;1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;methanol;3-methylpyrrolidin-3-ol;thionyl dichloride;hydroxide

C101H122Cl3N18NaO21S9 — CID 165111120

About sodium;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;S-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl] ethanethioate;1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;methanol;3-methylpyrrolidin-3-ol;thionyl dichloride;hydroxide

sodium;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;S-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl] ethanethioate;1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;methanol;3-methylpyrrolidin-3-ol;thionyl dichloride;hydroxide (PubChem CID 165111120) has the molecular formula C101H122Cl3N18NaO21S9 and a molecular weight of 2342.14 g/mol. Its IUPAC name is sodium;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;S-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl] ethanethioate;1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;methanol;3-methylpyrrolidin-3-ol;thionyl dichloride;hydroxide.

Molecular Properties

• Compound Name: sodium;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;S-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl] ethanethioate;1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;methanol;3-methylpyrrolidin-3-ol;thionyl dichloride;hydroxide
• PubChem CID: 165111120
• Molecular Formula: C101H122Cl3N18NaO21S9
• Molecular Weight: 2342.14 g/mol
• Exact Mass: 2338.55
• IUPAC Name: sodium;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;S-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl] ethanethioate;1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;methanol;3-methylpyrrolidin-3-ol;thionyl dichloride;hydroxide
• SMILES: CC1(O)CCNC1.CO.O=S(Cl)Cl.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CCC(CS(=O)(=O)Cl)CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CCC(CS(=O)(=O)N2CCC(C)(O)C2)CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CCC(CS(=O)(=O)O)CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CCC(CSC(C)=O)CC1.[Na+].[OH-]
• InChI: InChI=1S/C27H33N5O5S2.C24H26N4O3S2.C22H23ClN4O4S2.C22H24N4O5S2.C5H11NO.CH4O.Cl2OS.Na.H2O/c1-27(33)14-16-31(19-27)38(34,35)18-20-9-11-21(12-10-20)30(3)25-23-13-15-32(26(23)29-17-24(25)28-2)39(36,37)22-7-5-4-6-8-22;1-17(29)32-16-18-9-11-19(12-10-18)27(3)23-21-13-14-28(24(21)26-15-22(23)25-2)33(30,31)20-7-5-4-6-8-20;1-24-20-14-25-22-19(12-13-27(22)33(30,31)18-6-4-3-5-7-18)21(20)26(2)17-10-8-16(9-11-17)15-32(23,28)29;1-23-20-14-24-22-19(12-13-26(22)33(30,31)18-6-4-3-5-7-18)21(20)25(2)17-10-8-16(9-11-17)15-32(27,28)29;1-5(7)2-3-6-4-5;1-2;1-4(2)3;;/h4-8,13,15,17,20-21,33H,9-12,14,16,18-19H2,1,3H3;4-8,13-15,18-19H,9-12,16H2,1,3H3;3-7,12-14,16-17H,8-11,15H2,2H3;3-7,12-14,16-17H,8-11,15H2,2H3,(H,27,28,29);6-7H,2-4H2,1H3;2H,1H3;;;1H2/q;;;;;;;+1;/p-1
• InChIKey: ZYQSOQXWBDNNPB-UHFFFAOYSA-M
• XLogP: 14.01
• TPSA: 500.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2342.14
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;S-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl] ethanethioate;1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;methanol;3-methylpyrrolidin-3-ol;thionyl dichloride;hydroxide?

The IUPAC name of sodium;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;S-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl] ethanethioate;1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;methanol;3-methylpyrrolidin-3-ol;thionyl dichloride;hydroxide (CID 165111120) is sodium;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;S-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl] ethanethioate;1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;methanol;3-methylpyrrolidin-3-ol;thionyl dichloride;hydroxide.

What is the SMILES notation for sodium;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;S-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl] ethanethioate;1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;methanol;3-methylpyrrolidin-3-ol;thionyl dichloride;hydroxide?

The canonical SMILES for sodium;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;S-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl] ethanethioate;1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;methanol;3-methylpyrrolidin-3-ol;thionyl dichloride;hydroxide is CC1(O)CCNC1.CO.O=S(Cl)Cl.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CCC(CS(=O)(=O)Cl)CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CCC(CS(=O)(=O)N2CCC(C)(O)C2)CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CCC(CS(=O)(=O)O)CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CCC(CSC(C)=O)CC1.[Na+].[OH-].

What is the InChIKey of sodium;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;S-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl] ethanethioate;1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;methanol;3-methylpyrrolidin-3-ol;thionyl dichloride;hydroxide?

The InChIKey is ZYQSOQXWBDNNPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33N5O5S2.C24H26N4O3S2.C22H23ClN4O4S2.C22H24N4O5S2.C5H11NO.CH4O.Cl2OS.Na.H2O/c1-27(33)14-16-31(19-27)38(34,35)18-20-9-11-21(12-10-20)30(3)25-23-13-15-32(26(23)29-17-24(25)28-2)39(36,37)22-7-5-4-6-8-22;1-17(29)32-16-18-9-11-19(12-10-18)27(3)23-21-13-14-28(24(21)26-15-22(23)25-2)33(30,31)20-7-5-4-6-8-20;1-24-20-14-25-22-19(12-13-27(22)33(30,31)18-6-4-3-5-7-18)21(20)26(2)17-10-8-16(9-11-17)15-32(23,28)29;1-23-20-14-24-22-19(12-13-26(22)33(30,31)18-6-4-3-5-7-18)21(20)25(2)17-10-8-16(9-11-17)15-32(27,28)29;1-5(7)2-3-6-4-5;1-2;1-4(2)3;;/h4-8,13,15,17,20-21,33H,9-12,14,16,18-19H2,1,3H3;4-8,13-15,18-19H,9-12,16H2,1,3H3;3-7,12-14,16-17H,8-11,15H2,2H3;3-7,12-14,16-17H,8-11,15H2,2H3,(H,27,28,29);6-7H,2-4H2,1H3;2H,1H3;;;1H2/q;;;;;;;+1;/p-1.

What are the key properties of sodium;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;S-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl] ethanethioate;1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;methanol;3-methylpyrrolidin-3-ol;thionyl dichloride;hydroxide?

sodium;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;S-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl] ethanethioate;1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;methanol;3-methylpyrrolidin-3-ol;thionyl dichloride;hydroxide has a molecular weight of 2342.14 g/mol, XLogP of 14.01, 25 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;S-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl] ethanethioate;1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;methanol;3-methylpyrrolidin-3-ol;thionyl dichloride;hydroxide is sourced from PubChem (CID 165111120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).