2-benzyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;tert-butyl 4-[7-[2-benzyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C106H100Cl4N12O14S3 — CID 159829315

About 2-benzyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;tert-butyl 4-[7-[2-benzyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

2-benzyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;tert-butyl 4-[7-[2-benzyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 159829315) has the molecular formula C106H100Cl4N12O14S3 and a molecular weight of 2004.05 g/mol. Its IUPAC name is 2-benzyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;tert-butyl 4-[7-[2-benzyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-benzyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;tert-butyl 4-[7-[2-benzyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
• PubChem CID: 159829315
• Molecular Formula: C106H100Cl4N12O14S3
• Molecular Weight: 2004.05 g/mol
• Exact Mass: 2000.54
• IUPAC Name: 2-benzyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;tert-butyl 4-[7-[2-benzyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5[nH]c(Cc6ccccc6)cc45)c3O2)CC1.Cc1ccc(S(=O)(=O)n2c(Cc3ccccc3)cc3c(-c4cc(Cl)cc5c4OC(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)C5)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(Cc3ccccc3)cc3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ccnc32)cc1
• InChI: InChI=1S/C39H39ClN4O6S.C32H33ClN4O4.C21H17ClN2O2S.C14H11ClN2O2S/c1-25-10-12-30(13-11-25)51(47,48)44-29(20-26-8-6-5-7-9-26)24-33-31(14-15-41-36(33)44)32-23-28(40)21-27-22-34(49-35(27)32)37(45)42-16-18-43(19-17-42)38(46)50-39(2,3)4;1-32(2,3)41-31(39)37-13-11-36(12-14-37)30(38)27-17-21-16-22(33)18-25(28(21)40-27)24-9-10-34-29-26(24)19-23(35-29)15-20-7-5-4-6-8-20;1-15-7-9-18(10-8-15)27(25,26)24-17(13-16-5-3-2-4-6-16)14-19-20(22)11-12-23-21(19)24;1-10-2-4-11(5-3-10)20(18,19)17-9-7-12-13(15)6-8-16-14(12)17/h5-15,21,23-24,34H,16-20,22H2,1-4H3;4-10,16,18-19,27H,11-15,17H2,1-3H3,(H,34,35);2-12,14H,13H2,1H3;2-9H,1H3
• InChIKey: NNGHQWCZIYKTEU-UHFFFAOYSA-N
• XLogP: 20.79
• TPSA: 302.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2004.05
LogP ≤ 5	20.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;tert-butyl 4-[7-[2-benzyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

The IUPAC name of 2-benzyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;tert-butyl 4-[7-[2-benzyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 159829315) is 2-benzyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;tert-butyl 4-[7-[2-benzyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

What is the SMILES notation for 2-benzyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;tert-butyl 4-[7-[2-benzyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

The canonical SMILES for 2-benzyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;tert-butyl 4-[7-[2-benzyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is CC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5[nH]c(Cc6ccccc6)cc45)c3O2)CC1.Cc1ccc(S(=O)(=O)n2c(Cc3ccccc3)cc3c(-c4cc(Cl)cc5c4OC(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)C5)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(Cc3ccccc3)cc3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ccnc32)cc1.

What is the InChIKey of 2-benzyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;tert-butyl 4-[7-[2-benzyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

The InChIKey is NNGHQWCZIYKTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClN4O6S.C32H33ClN4O4.C21H17ClN2O2S.C14H11ClN2O2S/c1-25-10-12-30(13-11-25)51(47,48)44-29(20-26-8-6-5-7-9-26)24-33-31(14-15-41-36(33)44)32-23-28(40)21-27-22-34(49-35(27)32)37(45)42-16-18-43(19-17-42)38(46)50-39(2,3)4;1-32(2,3)41-31(39)37-13-11-36(12-14-37)30(38)27-17-21-16-22(33)18-25(28(21)40-27)24-9-10-34-29-26(24)19-23(35-29)15-20-7-5-4-6-8-20;1-15-7-9-18(10-8-15)27(25,26)24-17(13-16-5-3-2-4-6-16)14-19-20(22)11-12-23-21(19)24;1-10-2-4-11(5-3-10)20(18,19)17-9-7-12-13(15)6-8-16-14(12)17/h5-15,21,23-24,34H,16-20,22H2,1-4H3;4-10,16,18-19,27H,11-15,17H2,1-3H3,(H,34,35);2-12,14H,13H2,1H3;2-9H,1H3.

What are the key properties of 2-benzyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;tert-butyl 4-[7-[2-benzyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

2-benzyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;tert-butyl 4-[7-[2-benzyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 2004.05 g/mol, XLogP of 20.79, 16 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;tert-butyl 4-[7-[2-benzyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159829315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).