sodium;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[(2-methyl-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylaniline;tert-butyl N-[4-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylphenyl]acetyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydroxide

C126H117Cl3FN22NaO21S4Sn — CID 159894021

About sodium;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[(2-methyl-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylaniline;tert-butyl N-[4-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylphenyl]acetyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydroxide

sodium;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[(2-methyl-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylaniline;tert-butyl N-[4-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylphenyl]acetyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydroxide (PubChem CID 159894021) has the molecular formula C126H117Cl3FN22NaO21S4Sn and a molecular weight of 2671.79 g/mol. Its IUPAC name is sodium;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[(2-methyl-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylaniline;tert-butyl N-[4-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylphenyl]acetyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[(2-methyl-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylaniline;tert-butyl N-[4-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylphenyl]acetyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydroxide
• PubChem CID: 159894021
• Molecular Formula: C126H117Cl3FN22NaO21S4Sn
• Molecular Weight: 2671.79 g/mol
• Exact Mass: 2669.57
• IUPAC Name: sodium;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[(2-methyl-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylaniline;tert-butyl N-[4-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylphenyl]acetyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydroxide
• SMILES: CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CO.Cc1ccc(CC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1Cc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cc1ccc(N)cc1Cc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cc1ccc([N+](=O)[O-])cc1Cc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cc1ccc([N+](=O)[O-])cc1N.Cl[Sn]Cl.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21.[2H]CF.[Na+].[OH-]
• InChI: InChI=1S/C38H35N5O5S.C25H19N5O4S.C25H21N5O2S.C17H11ClN4O2S.C12H15NO4.C7H8N2O2.CH3F.CH4O.2ClH.Na.H2O.Sn/c1-25-10-11-26(19-35(44)27-12-14-31(15-13-27)42-37(45)48-38(2,3)4)18-29(25)21-32-22-34(41-24-40-32)30-20-28-16-17-43(36(28)39-23-30)49(46,47)33-8-6-5-7-9-33;1-17-7-8-22(30(31)32)13-19(17)12-21-14-24(28-16-27-21)20-11-18-9-10-29(25(18)26-15-20)35(33,34)23-5-3-2-4-6-23;1-17-7-8-21(26)12-19(17)13-22-14-24(29-16-28-22)20-11-18-9-10-30(25(18)27-15-20)33(31,32)23-5-3-2-4-6-23;18-16-9-15(20-11-21-16)13-8-12-6-7-22(17(12)19-10-13)25(23,24)14-4-2-1-3-5-14;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-5-2-3-6(9(10)11)4-7(5)8;2*1-2;;;;;/h5-18,20,22-24H,19,21H2,1-4H3,(H,42,45);2-11,13-16H,12H2,1H3;2-12,14-16H,13,26H2,1H3;1-11H;4-7H,1-3H3,(H,13,16)(H,14,15);2-4H,8H2,1H3;1H3;2H,1H3;2*1H;;1H2;/q;;;;;;;;;;+1;;+2/p-3/i;;;;;;1D
• InChIKey: NVCPTFRUCJJTNL-KJPPYSQNSA-K
• XLogP: 21.77
• TPSA: 630.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 26
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2671.79
LogP ≤ 5	21.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[(2-methyl-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylaniline;tert-butyl N-[4-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylphenyl]acetyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydroxide?

The IUPAC name of sodium;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[(2-methyl-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylaniline;tert-butyl N-[4-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylphenyl]acetyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydroxide (CID 159894021) is sodium;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[(2-methyl-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylaniline;tert-butyl N-[4-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylphenyl]acetyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydroxide.

What is the SMILES notation for sodium;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[(2-methyl-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylaniline;tert-butyl N-[4-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylphenyl]acetyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydroxide?

The canonical SMILES for sodium;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[(2-methyl-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylaniline;tert-butyl N-[4-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylphenyl]acetyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydroxide is CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CO.Cc1ccc(CC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1Cc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cc1ccc(N)cc1Cc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cc1ccc([N+](=O)[O-])cc1Cc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cc1ccc([N+](=O)[O-])cc1N.Cl[Sn]Cl.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21.[2H]CF.[Na+].[OH-].

What is the InChIKey of sodium;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[(2-methyl-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylaniline;tert-butyl N-[4-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylphenyl]acetyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydroxide?

The InChIKey is NVCPTFRUCJJTNL-KJPPYSQNSA-K. The full InChI is InChI=1S/C38H35N5O5S.C25H19N5O4S.C25H21N5O2S.C17H11ClN4O2S.C12H15NO4.C7H8N2O2.CH3F.CH4O.2ClH.Na.H2O.Sn/c1-25-10-11-26(19-35(44)27-12-14-31(15-13-27)42-37(45)48-38(2,3)4)18-29(25)21-32-22-34(41-24-40-32)30-20-28-16-17-43(36(28)39-23-30)49(46,47)33-8-6-5-7-9-33;1-17-7-8-22(30(31)32)13-19(17)12-21-14-24(28-16-27-21)20-11-18-9-10-29(25(18)26-15-20)35(33,34)23-5-3-2-4-6-23;1-17-7-8-21(26)12-19(17)13-22-14-24(29-16-28-22)20-11-18-9-10-30(25(18)27-15-20)33(31,32)23-5-3-2-4-6-23;18-16-9-15(20-11-21-16)13-8-12-6-7-22(17(12)19-10-13)25(23,24)14-4-2-1-3-5-14;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-5-2-3-6(9(10)11)4-7(5)8;2*1-2;;;;;/h5-18,20,22-24H,19,21H2,1-4H3,(H,42,45);2-11,13-16H,12H2,1H3;2-12,14-16H,13,26H2,1H3;1-11H;4-7H,1-3H3,(H,13,16)(H,14,15);2-4H,8H2,1H3;1H3;2H,1H3;2*1H;;1H2;/q;;;;;;;;;;+1;;+2/p-3/i;;;;;;1D;;;;;;.

What are the key properties of sodium;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[(2-methyl-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylaniline;tert-butyl N-[4-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylphenyl]acetyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydroxide?

sodium;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[(2-methyl-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylaniline;tert-butyl N-[4-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylphenyl]acetyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydroxide has a molecular weight of 2671.79 g/mol, XLogP of 21.77, 26 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[(2-methyl-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylaniline;tert-butyl N-[4-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-4-methylphenyl]acetyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydroxide is sourced from PubChem (CID 159894021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).