1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanamine;tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate

C100H100N14O19S8 — CID 160553213

About 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanamine;tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate

1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanamine;tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate (PubChem CID 160553213) has the molecular formula C100H100N14O19S8 and a molecular weight of 2058.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanamine;tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanamine;tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate
• PubChem CID: 160553213
• Molecular Formula: C100H100N14O19S8
• Molecular Weight: 2058.51 g/mol
• Exact Mass: 2056.51
• IUPAC Name: 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanamine;tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1.NCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1.O=Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccc(-c2ccnc3c2CCN3S(=O)(=O)c2ccccc2)cc1)N1CCCC1
• InChI: InChI=1S/C29H32N4O6S2.C24H24N4O4S2.C24H21N3O5S2.C23H23N3O4S2/c1-29(2,3)39-28(34)31-20-22-19-26-25(21-11-13-24(14-12-21)40(35,36)32-17-7-8-18-32)15-16-30-27(26)33(22)41(37,38)23-9-5-4-6-10-23;25-17-19-16-23-22(18-8-10-21(11-9-18)33(29,30)27-14-4-5-15-27)12-13-26-24(23)28(19)34(31,32)20-6-2-1-3-7-20;28-17-19-16-23-22(18-8-10-21(11-9-18)33(29,30)26-14-4-5-15-26)12-13-25-24(23)27(19)34(31,32)20-6-2-1-3-7-20;27-31(28,25-15-4-5-16-25)20-10-8-18(9-11-20)21-12-14-24-23-22(21)13-17-26(23)32(29,30)19-6-2-1-3-7-19/h4-6,9-16,19H,7-8,17-18,20H2,1-3H3,(H,31,34);1-3,6-13,16H,4-5,14-15,17,25H2;1-3,6-13,16-17H,4-5,14-15H2;1-3,6-12,14H,4-5,13,15-17H2
• InChIKey: QYIQAXIJBPZZAD-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 437.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2058.51
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanamine;tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate?

The IUPAC name of 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanamine;tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate (CID 160553213) is 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanamine;tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate.

What is the SMILES notation for 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanamine;tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate?

The canonical SMILES for 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanamine;tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1.NCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1.O=Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccc(-c2ccnc3c2CCN3S(=O)(=O)c2ccccc2)cc1)N1CCCC1.

What is the InChIKey of 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanamine;tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate?

The InChIKey is QYIQAXIJBPZZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6S2.C24H24N4O4S2.C24H21N3O5S2.C23H23N3O4S2/c1-29(2,3)39-28(34)31-20-22-19-26-25(21-11-13-24(14-12-21)40(35,36)32-17-7-8-18-32)15-16-30-27(26)33(22)41(37,38)23-9-5-4-6-10-23;25-17-19-16-23-22(18-8-10-21(11-9-18)33(29,30)27-14-4-5-15-27)12-13-26-24(23)28(19)34(31,32)20-6-2-1-3-7-20;28-17-19-16-23-22(18-8-10-21(11-9-18)33(29,30)26-14-4-5-15-26)12-13-25-24(23)27(19)34(31,32)20-6-2-1-3-7-20;27-31(28,25-15-4-5-16-25)20-10-8-18(9-11-20)21-12-14-24-23-22(21)13-17-26(23)32(29,30)19-6-2-1-3-7-19/h4-6,9-16,19H,7-8,17-18,20H2,1-3H3,(H,31,34);1-3,6-13,16H,4-5,14-15,17,25H2;1-3,6-13,16-17H,4-5,14-15H2;1-3,6-12,14H,4-5,13,15-17H2.

What are the key properties of 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanamine;tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate?

1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanamine;tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate has a molecular weight of 2058.51 g/mol, XLogP of 14.75, 24 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanamine;tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate is sourced from PubChem (CID 160553213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).