1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;[4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;dichlorotin;methane;4-nitrobenzoyl chloride

C112H112Cl4N22O16S4Sn — CID 160708540

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

1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;[4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;dichlorotin;methane;4-nitrobenzoyl chloride (PubChem CID 160708540) has the molecular formula C112H112Cl4N22O16S4Sn and a molecular weight of 2411.06 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;[4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;dichlorotin;methane;4-nitrobenzoyl chloride.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;[4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;dichlorotin;methane;4-nitrobenzoyl chloride
• PubChem CID: 160708540
• Molecular Formula: C112H112Cl4N22O16S4Sn
• Molecular Weight: 2411.06 g/mol
• Exact Mass: 2408.53
• IUPAC Name: 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;[4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;dichlorotin;methane;4-nitrobenzoyl chloride
• SMILES: C.CC(C)(C)OC(=O)N1CCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)CC1.Cl[Sn]Cl.NC1CCCCC1.O=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)CC1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(CC4CCNCC4)ncn3)cnc21.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21
• InChI: InChI=1S/C30H26N6O5S.C28H31N5O4S.C23H23N5O2S.C17H11ClN4O2S.C7H4ClNO3.C6H13N.CH4.2ClH.Sn/c37-30(22-6-8-26(9-7-22)36(38)39)34-13-10-21(11-14-34)16-25-18-28(33-20-32-25)24-17-23-12-15-35(29(23)31-19-24)42(40,41)27-4-2-1-3-5-27;1-28(2,3)37-27(34)32-12-9-20(10-13-32)15-23-17-25(31-19-30-23)22-16-21-11-14-33(26(21)29-18-22)38(35,36)24-7-5-4-6-8-24;29-31(30,21-4-2-1-3-5-21)28-11-8-18-13-19(15-25-23(18)28)22-14-20(26-16-27-22)12-17-6-9-24-10-7-17;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;8-7(10)5-1-3-6(4-2-5)9(11)12;7-6-4-2-1-3-5-6;;;;/h1-9,12,15,17-21H,10-11,13-14,16H2;4-8,11,14,16-20H,9-10,12-13,15H2,1-3H3;1-5,8,11,13-17,24H,6-7,9-10,12H2;1-11H;1-4H;6H,1-5,7H2;1H4;2*1H;/q;;;;;;;;;+2/p-2
• InChIKey: RRNVFFXUVMMBAQ-UHFFFAOYSA-L
• XLogP: 21.20
• TPSA: 502.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2411.06
LogP ≤ 5	21.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', '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-4-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;[4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;dichlorotin;methane;4-nitrobenzoyl chloride?

The IUPAC name of 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;[4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;dichlorotin;methane;4-nitrobenzoyl chloride (CID 160708540) is 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;[4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;dichlorotin;methane;4-nitrobenzoyl chloride.

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

The canonical SMILES for 1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;[4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;dichlorotin;methane;4-nitrobenzoyl chloride is C.CC(C)(C)OC(=O)N1CCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)CC1.Cl[Sn]Cl.NC1CCCCC1.O=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)CC1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(CC4CCNCC4)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-4-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;[4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;dichlorotin;methane;4-nitrobenzoyl chloride?

The InChIKey is RRNVFFXUVMMBAQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H26N6O5S.C28H31N5O4S.C23H23N5O2S.C17H11ClN4O2S.C7H4ClNO3.C6H13N.CH4.2ClH.Sn/c37-30(22-6-8-26(9-7-22)36(38)39)34-13-10-21(11-14-34)16-25-18-28(33-20-32-25)24-17-23-12-15-35(29(23)31-19-24)42(40,41)27-4-2-1-3-5-27;1-28(2,3)37-27(34)32-12-9-20(10-13-32)15-23-17-25(31-19-30-23)22-16-21-11-14-33(26(21)29-18-22)38(35,36)24-7-5-4-6-8-24;29-31(30,21-4-2-1-3-5-21)28-11-8-18-13-19(15-25-23(18)28)22-14-20(26-16-27-22)12-17-6-9-24-10-7-17;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;8-7(10)5-1-3-6(4-2-5)9(11)12;7-6-4-2-1-3-5-6;;;;/h1-9,12,15,17-21H,10-11,13-14,16H2;4-8,11,14,16-20H,9-10,12-13,15H2,1-3H3;1-5,8,11,13-17,24H,6-7,9-10,12H2;1-11H;1-4H;6H,1-5,7H2;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-4-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;[4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;dichlorotin;methane;4-nitrobenzoyl chloride?

1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;[4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;dichlorotin;methane;4-nitrobenzoyl chloride has a molecular weight of 2411.06 g/mol, XLogP of 21.20, 22 rotatable bonds, 2 hydrogen bond donors, and 34 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-4-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;[4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 4-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;dichlorotin;methane;4-nitrobenzoyl chloride is sourced from PubChem (CID 160708540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).