sodium;1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]pyrrolo[2,3-b]pyridin-4-amine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;tert-butyl N-[[1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate;bis(5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methanol;molecular hydrogen;hydroxide

C139H262ClN30NaO22S8 — CID 164994421

About sodium;1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]pyrrolo[2,3-b]pyridin-4-amine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;tert-butyl N-[[1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate;bis(5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methanol;molecular hydrogen;hydroxide

sodium;1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]pyrrolo[2,3-b]pyridin-4-amine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;tert-butyl N-[[1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate;bis(5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methanol;molecular hydrogen;hydroxide (PubChem CID 164994421) has the molecular formula C139H262ClN30NaO22S8 and a molecular weight of 3020.79 g/mol. Its IUPAC name is sodium;1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]pyrrolo[2,3-b]pyridin-4-amine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;tert-butyl N-[[1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate;bis(5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methanol;molecular hydrogen;hydroxide.

Molecular Properties

• Compound Name: sodium;1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]pyrrolo[2,3-b]pyridin-4-amine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;tert-butyl N-[[1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate;bis(5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methanol;molecular hydrogen;hydroxide
• PubChem CID: 164994421
• Molecular Formula: C139H262ClN30NaO22S8
• Molecular Weight: 3020.79 g/mol
• Exact Mass: 3017.77
• IUPAC Name: sodium;1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]pyrrolo[2,3-b]pyridin-4-amine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;tert-butyl N-[[1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate;bis(5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methanol;molecular hydrogen;hydroxide
• SMILES: CN(CC1CCNC1)C(=O)OC(C)(C)C.CO.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CCC(CS(=O)(=O)N2CCC(CNC)C2)CC1.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CCC(CS(=O)(=O)N2CCC(CNC)C2)CC1.[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(CN(C)C(=O)OC(C)(C)C)C2)CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CCC(CS(=O)(=O)N2CCC(CNC)C2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[OH-]
• InChI: InChI=1S/C33H44N6O6S2.C28H36N6O4S2.C22H23ClN4O4S2.2C22H32N6O2S.C11H22N2O2.CH4O.Na.H2O.34H2/c1-33(2,3)45-32(40)36(5)21-25-16-18-38(22-25)46(41,42)23-24-12-14-26(15-13-24)37(6)30-28-17-19-39(31(28)35-20-29(30)34-4)47(43,44)27-10-8-7-9-11-27;1-29-17-22-13-15-33(19-22)39(35,36)20-21-9-11-23(12-10-21)32(3)27-25-14-16-34(28(25)31-18-26(27)30-2)40(37,38)24-7-5-4-6-8-24;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;2*1-23-12-17-9-11-28(14-17)31(29,30)15-16-4-6-18(7-5-16)27(3)21-19-8-10-25-22(19)26-13-20(21)24-2;1-11(2,3)15-10(14)13(4)8-9-5-6-12-7-9;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-11,17,19-20,24-26H,12-16,18,21-23H2,1-3,5-6H3;4-8,14,16,18,21-23,29H,9-13,15,17,19-20H2,1,3H3;3-7,12-14,16-17H,8-11,15H2,2H3;2*8,10,13,16-18,23H,4-7,9,11-12,14-15H2,1,3H3,(H,25,26);9,12H,5-8H2,1-4H3;2H,1H3;;1H2;34*1H/q;;;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1
• InChIKey: HIPJFESYHJAEBF-UHFFFAOYSA-M
• XLogP: 25.64
• TPSA: 592.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 40
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3020.79
LogP ≤ 5	25.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of sodium;1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]pyrrolo[2,3-b]pyridin-4-amine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;tert-butyl N-[[1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate;bis(5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methanol;molecular hydrogen;hydroxide?

The IUPAC name of sodium;1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]pyrrolo[2,3-b]pyridin-4-amine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;tert-butyl N-[[1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate;bis(5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methanol;molecular hydrogen;hydroxide (CID 164994421) is sodium;1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]pyrrolo[2,3-b]pyridin-4-amine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;tert-butyl N-[[1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate;bis(5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methanol;molecular hydrogen;hydroxide.

What is the SMILES notation for sodium;1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]pyrrolo[2,3-b]pyridin-4-amine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;tert-butyl N-[[1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate;bis(5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methanol;molecular hydrogen;hydroxide?

The canonical SMILES for sodium;1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]pyrrolo[2,3-b]pyridin-4-amine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;tert-butyl N-[[1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate;bis(5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methanol;molecular hydrogen;hydroxide is CN(CC1CCNC1)C(=O)OC(C)(C)C.CO.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CCC(CS(=O)(=O)N2CCC(CNC)C2)CC1.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CCC(CS(=O)(=O)N2CCC(CNC)C2)CC1.[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(CN(C)C(=O)OC(C)(C)C)C2)CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CCC(CS(=O)(=O)N2CCC(CNC)C2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[OH-].

What is the InChIKey of sodium;1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]pyrrolo[2,3-b]pyridin-4-amine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;tert-butyl N-[[1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate;bis(5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methanol;molecular hydrogen;hydroxide?

The InChIKey is HIPJFESYHJAEBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H44N6O6S2.C28H36N6O4S2.C22H23ClN4O4S2.2C22H32N6O2S.C11H22N2O2.CH4O.Na.H2O.34H2/c1-33(2,3)45-32(40)36(5)21-25-16-18-38(22-25)46(41,42)23-24-12-14-26(15-13-24)37(6)30-28-17-19-39(31(28)35-20-29(30)34-4)47(43,44)27-10-8-7-9-11-27;1-29-17-22-13-15-33(19-22)39(35,36)20-21-9-11-23(12-10-21)32(3)27-25-14-16-34(28(25)31-18-26(27)30-2)40(37,38)24-7-5-4-6-8-24;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;2*1-23-12-17-9-11-28(14-17)31(29,30)15-16-4-6-18(7-5-16)27(3)21-19-8-10-25-22(19)26-13-20(21)24-2;1-11(2,3)15-10(14)13(4)8-9-5-6-12-7-9;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-11,17,19-20,24-26H,12-16,18,21-23H2,1-3,5-6H3;4-8,14,16,18,21-23,29H,9-13,15,17,19-20H2,1,3H3;3-7,12-14,16-17H,8-11,15H2,2H3;2*8,10,13,16-18,23H,4-7,9,11-12,14-15H2,1,3H3,(H,25,26);9,12H,5-8H2,1-4H3;2H,1H3;;1H2;34*1H/q;;;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1.

What are the key properties of sodium;1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]pyrrolo[2,3-b]pyridin-4-amine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;tert-butyl N-[[1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate;bis(5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methanol;molecular hydrogen;hydroxide?

sodium;1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]pyrrolo[2,3-b]pyridin-4-amine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;tert-butyl N-[[1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate;bis(5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methanol;molecular hydrogen;hydroxide has a molecular weight of 3020.79 g/mol, XLogP of 25.64, 40 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]pyrrolo[2,3-b]pyridin-4-amine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonyl chloride;tert-butyl N-[[1-[[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate;bis(5-isocyano-N-methyl-N-[4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methanol;molecular hydrogen;hydroxide is sourced from PubChem (CID 164994421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).