1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;dichlorotin;methane;3-nitroaniline

C115H122Cl3N25O17S4Sn — CID 161422880

About 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;dichlorotin;methane;3-nitroaniline

1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;dichlorotin;methane;3-nitroaniline (PubChem CID 161422880) has the molecular formula C115H122Cl3N25O17S4Sn and a molecular weight of 2479.74 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;dichlorotin;methane;3-nitroaniline.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;dichlorotin;methane;3-nitroaniline
• PubChem CID: 161422880
• Molecular Formula: C115H122Cl3N25O17S4Sn
• Molecular Weight: 2479.74 g/mol
• Exact Mass: 2477.64
• IUPAC Name: 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;dichlorotin;methane;3-nitroaniline
• SMILES: C.CC(C)(C)OC(=O)N1CCCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.CC(C)(C)OC(=O)N1CCCC(N)C1.Cl[Sn]Cl.Nc1cccc([N+](=O)[O-])c1.O=C(Nc1cccc([N+](=O)[O-])c1)N1CCCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(CC4CCCNC4)ncn3)cnc21.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21
• InChI: InChI=1S/C30H27N7O5S.C28H31N5O4S.C23H23N5O2S.C17H11ClN4O2S.C10H20N2O2.C6H6N2O2.CH4.2ClH.Sn/c38-30(34-24-7-4-8-26(16-24)37(39)40)35-12-5-6-21(19-35)14-25-17-28(33-20-32-25)23-15-22-11-13-36(29(22)31-18-23)43(41,42)27-9-2-1-3-10-27;1-28(2,3)37-27(34)32-12-7-8-20(18-32)14-23-16-25(31-19-30-23)22-15-21-11-13-33(26(21)29-17-22)38(35,36)24-9-5-4-6-10-24;29-31(30,21-6-2-1-3-7-21)28-10-8-18-12-19(15-25-23(18)28)22-13-20(26-16-27-22)11-17-5-4-9-24-14-17;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;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;7-5-2-1-3-6(4-5)8(9)10;;;;/h1-4,7-11,13,15-18,20-21H,5-6,12,14,19H2,(H,34,38);4-6,9-11,13,15-17,19-20H,7-8,12,14,18H2,1-3H3;1-3,6-8,10,12-13,15-17,24H,4-5,9,11,14H2;1-11H;8H,4-7,11H2,1-3H3;1-4H,7H2;1H4;2*1H;/q;;;;;;;;;+2/p-2
• InChIKey: VWYXFUIVKFEDOO-UHFFFAOYSA-L
• XLogP: 20.86
• TPSA: 552.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 21
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2479.74
LogP ≤ 5	20.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

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 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;dichlorotin;methane;3-nitroaniline?

The IUPAC name of 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;dichlorotin;methane;3-nitroaniline (CID 161422880) is 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;dichlorotin;methane;3-nitroaniline.

What is the SMILES notation for 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;dichlorotin;methane;3-nitroaniline?

The canonical SMILES for 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;dichlorotin;methane;3-nitroaniline is C.CC(C)(C)OC(=O)N1CCCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.CC(C)(C)OC(=O)N1CCCC(N)C1.Cl[Sn]Cl.Nc1cccc([N+](=O)[O-])c1.O=C(Nc1cccc([N+](=O)[O-])c1)N1CCCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(CC4CCCNC4)ncn3)cnc21.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21.

What is the InChIKey of 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;dichlorotin;methane;3-nitroaniline?

The InChIKey is VWYXFUIVKFEDOO-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H27N7O5S.C28H31N5O4S.C23H23N5O2S.C17H11ClN4O2S.C10H20N2O2.C6H6N2O2.CH4.2ClH.Sn/c38-30(34-24-7-4-8-26(16-24)37(39)40)35-12-5-6-21(19-35)14-25-17-28(33-20-32-25)23-15-22-11-13-36(29(22)31-18-23)43(41,42)27-9-2-1-3-10-27;1-28(2,3)37-27(34)32-12-7-8-20(18-32)14-23-16-25(31-19-30-23)22-15-21-11-13-33(26(21)29-17-22)38(35,36)24-9-5-4-6-10-24;29-31(30,21-6-2-1-3-7-21)28-10-8-18-12-19(15-25-23(18)28)22-13-20(26-16-27-22)11-17-5-4-9-24-14-17;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;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;7-5-2-1-3-6(4-5)8(9)10;;;;/h1-4,7-11,13,15-18,20-21H,5-6,12,14,19H2,(H,34,38);4-6,9-11,13,15-17,19-20H,7-8,12,14,18H2,1-3H3;1-3,6-8,10,12-13,15-17,24H,4-5,9,11,14H2;1-11H;8H,4-7,11H2,1-3H3;1-4H,7H2;1H4;2*1H;/q;;;;;;;;;+2/p-2.

What are the key properties of 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;dichlorotin;methane;3-nitroaniline?

1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;dichlorotin;methane;3-nitroaniline has a molecular weight of 2479.74 g/mol, XLogP of 20.86, 21 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;dichlorotin;methane;3-nitroaniline is sourced from PubChem (CID 161422880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).