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

C112H112Cl2N22O17S4 — CID 162048750

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

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]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;methanol;4-nitrobenzoyl chloride (PubChem CID 162048750) has the molecular formula C112H112Cl2N22O17S4 and a molecular weight of 2237.44 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]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;methanol;4-nitrobenzoyl chloride.

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]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;methanol;4-nitrobenzoyl chloride
• PubChem CID: 162048750
• Molecular Formula: C112H112Cl2N22O17S4
• Molecular Weight: 2237.44 g/mol
• Exact Mass: 2234.68
• 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]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;methanol;4-nitrobenzoyl chloride
• SMILES: CC(C)(C)OC(=O)N1CCCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.CO.NC1CCCCC1.O=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C(c1ccc([N+](=O)[O-])cc1)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/C30H26N6O5S.C28H31N5O4S.C23H23N5O2S.C17H11ClN4O2S.C7H4ClNO3.C6H13N.CH4O/c37-30(22-8-10-26(11-9-22)36(38)39)34-13-4-5-21(19-34)15-25-17-28(33-20-32-25)24-16-23-12-14-35(29(23)31-18-24)42(40,41)27-6-2-1-3-7-27;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;8-7(10)5-1-3-6(4-2-5)9(11)12;7-6-4-2-1-3-5-6;1-2/h1-3,6-12,14,16-18,20-21H,4-5,13,15,19H2;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;6H,1-5,7H2;2H,1H3
• InChIKey: YYGLIIWIVLSGIG-UHFFFAOYSA-N
• XLogP: 19.17
• TPSA: 522.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2237.44
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	35

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

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]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;methanol;4-nitrobenzoyl chloride (CID 162048750) 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]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;methanol;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-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]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;methanol;4-nitrobenzoyl chloride?

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]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;methanol;4-nitrobenzoyl chloride is CC(C)(C)OC(=O)N1CCCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.CO.NC1CCCCC1.O=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C(c1ccc([N+](=O)[O-])cc1)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]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;methanol;4-nitrobenzoyl chloride?

The InChIKey is YYGLIIWIVLSGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O5S.C28H31N5O4S.C23H23N5O2S.C17H11ClN4O2S.C7H4ClNO3.C6H13N.CH4O/c37-30(22-8-10-26(11-9-22)36(38)39)34-13-4-5-21(19-34)15-25-17-28(33-20-32-25)24-16-23-12-14-35(29(23)31-18-24)42(40,41)27-6-2-1-3-7-27;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;8-7(10)5-1-3-6(4-2-5)9(11)12;7-6-4-2-1-3-5-6;1-2/h1-3,6-12,14,16-18,20-21H,4-5,13,15,19H2;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;6H,1-5,7H2;2H,1H3.

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

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]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;methanol;4-nitrobenzoyl chloride has a molecular weight of 2237.44 g/mol, XLogP of 19.17, 22 rotatable bonds, 3 hydrogen bond donors, and 35 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]piperidin-1-yl]-(4-nitrophenyl)methanone;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;cyclohexanamine;methanol;4-nitrobenzoyl chloride is sourced from PubChem (CID 162048750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).