1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[[1-[(4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-nitrobenzene;cyclohexanamine;dichlorotin;methane;propane

C149H158BrCl5N28O17S5Sn — CID 159761782

About 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[[1-[(4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-nitrobenzene;cyclohexanamine;dichlorotin;methane;propane

1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[[1-[(4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-nitrobenzene;cyclohexanamine;dichlorotin;methane;propane (PubChem CID 159761782) has the molecular formula C149H158BrCl5N28O17S5Sn and a molecular weight of 3149.30 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[[1-[(4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-nitrobenzene;cyclohexanamine;dichlorotin;methane;propane.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[[1-[(4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-nitrobenzene;cyclohexanamine;dichlorotin;methane;propane
• PubChem CID: 159761782
• Molecular Formula: C149H158BrCl5N28O17S5Sn
• Molecular Weight: 3149.30 g/mol
• Exact Mass: 3144.76
• IUPAC Name: 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[[1-[(4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-nitrobenzene;cyclohexanamine;dichlorotin;methane;propane
• SMILES: C.CC(C)(C)OC(=O)N1CCCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.CCC.Cl[Sn]Cl.NC1CCCCC1.Nc1ccc(CN2CCCC(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)C2)cc1.O=C(Cl)/C=C/CBr.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(CC4CCCNC4)ncn3)cnc21.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21.O=[N+]([O-])c1ccc(CCl)cc1.O=[N+]([O-])c1ccc(CN2CCCC(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)C2)cc1
• InChI: InChI=1S/C30H28N6O4S.C30H30N6O2S.C28H31N5O4S.C23H23N5O2S.C17H11ClN4O2S.C7H6ClNO2.C6H13N.C4H4BrClO.C3H8.CH4.2ClH.Sn/c37-36(38)27-10-8-22(9-11-27)19-34-13-4-5-23(20-34)15-26-17-29(33-21-32-26)25-16-24-12-14-35(30(24)31-18-25)41(39,40)28-6-2-1-3-7-28;31-26-10-8-22(9-11-26)19-35-13-4-5-23(20-35)15-27-17-29(34-21-33-27)25-16-24-12-14-36(30(24)32-18-25)39(37,38)28-6-2-1-3-7-28;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;8-5-6-1-3-7(4-2-6)9(10)11;7-6-4-2-1-3-5-6;5-3-1-2-4(6)7;1-3-2;;;;/h1-3,6-12,14,16-18,21,23H,4-5,13,15,19-20H2;1-3,6-12,14,16-18,21,23H,4-5,13,15,19-20,31H2;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;1-4H,5H2;6H,1-5,7H2;1-2H,3H2;3H2,1-2H3;1H4;2*1H;/q;;;;;;;;;;;;+2/p-2/b;;;;;;;2-1+
• InChIKey: NEZHFIZTGFKBTL-WKVYKNPXSA-L
• XLogP: 29.80
• TPSA: 592.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 42
• Rotatable Bonds: 32
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3149.30
LogP ≤ 5	29.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[[1-[(4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-nitrobenzene;cyclohexanamine;dichlorotin;methane;propane?

The IUPAC name of 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[[1-[(4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-nitrobenzene;cyclohexanamine;dichlorotin;methane;propane (CID 159761782) is 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[[1-[(4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-nitrobenzene;cyclohexanamine;dichlorotin;methane;propane.

What is the SMILES notation for 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[[1-[(4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-nitrobenzene;cyclohexanamine;dichlorotin;methane;propane?

The canonical SMILES for 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[[1-[(4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-nitrobenzene;cyclohexanamine;dichlorotin;methane;propane is C.CC(C)(C)OC(=O)N1CCCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.CCC.Cl[Sn]Cl.NC1CCCCC1.Nc1ccc(CN2CCCC(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)C2)cc1.O=C(Cl)/C=C/CBr.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(CC4CCCNC4)ncn3)cnc21.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21.O=[N+]([O-])c1ccc(CCl)cc1.O=[N+]([O-])c1ccc(CN2CCCC(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)C2)cc1.

What is the InChIKey of 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[[1-[(4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-nitrobenzene;cyclohexanamine;dichlorotin;methane;propane?

The InChIKey is NEZHFIZTGFKBTL-WKVYKNPXSA-L. The full InChI is InChI=1S/C30H28N6O4S.C30H30N6O2S.C28H31N5O4S.C23H23N5O2S.C17H11ClN4O2S.C7H6ClNO2.C6H13N.C4H4BrClO.C3H8.CH4.2ClH.Sn/c37-36(38)27-10-8-22(9-11-27)19-34-13-4-5-23(20-34)15-26-17-29(33-21-32-26)25-16-24-12-14-35(30(24)31-18-25)41(39,40)28-6-2-1-3-7-28;31-26-10-8-22(9-11-26)19-35-13-4-5-23(20-35)15-27-17-29(34-21-33-27)25-16-24-12-14-36(30(24)32-18-25)39(37,38)28-6-2-1-3-7-28;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;8-5-6-1-3-7(4-2-6)9(10)11;7-6-4-2-1-3-5-6;5-3-1-2-4(6)7;1-3-2;;;;/h1-3,6-12,14,16-18,21,23H,4-5,13,15,19-20H2;1-3,6-12,14,16-18,21,23H,4-5,13,15,19-20,31H2;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;1-4H,5H2;6H,1-5,7H2;1-2H,3H2;3H2,1-2H3;1H4;2*1H;/q;;;;;;;;;;;;+2/p-2/b;;;;;;;2-1+;;;;;.

What are the key properties of 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[[1-[(4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-nitrobenzene;cyclohexanamine;dichlorotin;methane;propane?

1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-[[1-[(4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-nitrobenzene;cyclohexanamine;dichlorotin;methane;propane has a molecular weight of 3149.30 g/mol, XLogP of 29.80, 32 rotatable bonds, 3 hydrogen bond donors, and 42 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-[[1-[(4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]aniline;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-nitrobenzene;cyclohexanamine;dichlorotin;methane;propane is sourced from PubChem (CID 159761782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).