N-(2-aminoethyl)-4-[2-(3-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;N-(2-aminoethyl)-4-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;tert-butyl N-[2-[[4-[2-(3-hydroxyprop-1-ynyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate

C97H95Br2IN16O18S6 — CID 158904205

About N-(2-aminoethyl)-4-[2-(3-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;N-(2-aminoethyl)-4-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;tert-butyl N-[2-[[4-[2-(3-hydroxyprop-1-ynyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate

N-(2-aminoethyl)-4-[2-(3-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;N-(2-aminoethyl)-4-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;tert-butyl N-[2-[[4-[2-(3-hydroxyprop-1-ynyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate (PubChem CID 158904205) has the molecular formula C97H95Br2IN16O18S6 and a molecular weight of 2252.03 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[2-(3-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;N-(2-aminoethyl)-4-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;tert-butyl N-[2-[[4-[2-(3-hydroxyprop-1-ynyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-4-[2-(3-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;N-(2-aminoethyl)-4-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;tert-butyl N-[2-[[4-[2-(3-hydroxyprop-1-ynyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate
• PubChem CID: 158904205
• Molecular Formula: C97H95Br2IN16O18S6
• Molecular Weight: 2252.03 g/mol
• Exact Mass: 2248.27
• IUPAC Name: N-(2-aminoethyl)-4-[2-(3-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;N-(2-aminoethyl)-4-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;tert-butyl N-[2-[[4-[2-(3-hydroxyprop-1-ynyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)n2c(C#CCO)cc3c(-c4ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C#CCO)cc3c(Br)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(I)cc3c(Br)ccnc32)cc1.NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C#CCO)cc23)cc1.NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(CCCO)cc23)cc1
• InChI: InChI=1S/C30H32N4O7S2.C18H22N4O3S.C18H18N4O3S.C17H13BrN2O3S.C14H10BrIN2O2S/c1-21-7-11-25(12-8-21)43(39,40)34-23(6-5-19-35)20-27-26(15-16-31-28(27)34)22-9-13-24(14-10-22)42(37,38)33-18-17-32-29(36)41-30(2,3)4;2*19-8-10-21-26(24,25)15-5-3-13(4-6-15)16-7-9-20-18-17(16)12-14(22-18)2-1-11-23;1-12-4-6-14(7-5-12)24(22,23)20-13(3-2-10-21)11-15-16(18)8-9-19-17(15)20;1-9-2-4-10(5-3-9)21(19,20)18-13(16)8-11-12(15)6-7-17-14(11)18/h7-16,20,33,35H,17-19H2,1-4H3,(H,32,36);3-7,9,12,21,23H,1-2,8,10-11,19H2,(H,20,22);3-7,9,12,21,23H,8,10-11,19H2,(H,20,22);4-9,11,21H,10H2,1H3;2-8H,1H3
• InChIKey: JFVINILLDNGTHV-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 523.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2252.03
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[2-(3-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;N-(2-aminoethyl)-4-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;tert-butyl N-[2-[[4-[2-(3-hydroxyprop-1-ynyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate?

The IUPAC name of N-(2-aminoethyl)-4-[2-(3-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;N-(2-aminoethyl)-4-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;tert-butyl N-[2-[[4-[2-(3-hydroxyprop-1-ynyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate (CID 158904205) is N-(2-aminoethyl)-4-[2-(3-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;N-(2-aminoethyl)-4-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;tert-butyl N-[2-[[4-[2-(3-hydroxyprop-1-ynyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate.

What is the SMILES notation for N-(2-aminoethyl)-4-[2-(3-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;N-(2-aminoethyl)-4-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;tert-butyl N-[2-[[4-[2-(3-hydroxyprop-1-ynyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate?

The canonical SMILES for N-(2-aminoethyl)-4-[2-(3-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;N-(2-aminoethyl)-4-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;tert-butyl N-[2-[[4-[2-(3-hydroxyprop-1-ynyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate is Cc1ccc(S(=O)(=O)n2c(C#CCO)cc3c(-c4ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C#CCO)cc3c(Br)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(I)cc3c(Br)ccnc32)cc1.NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C#CCO)cc23)cc1.NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(CCCO)cc23)cc1.

What is the InChIKey of N-(2-aminoethyl)-4-[2-(3-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;N-(2-aminoethyl)-4-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;tert-butyl N-[2-[[4-[2-(3-hydroxyprop-1-ynyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate?

The InChIKey is JFVINILLDNGTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O7S2.C18H22N4O3S.C18H18N4O3S.C17H13BrN2O3S.C14H10BrIN2O2S/c1-21-7-11-25(12-8-21)43(39,40)34-23(6-5-19-35)20-27-26(15-16-31-28(27)34)22-9-13-24(14-10-22)42(37,38)33-18-17-32-29(36)41-30(2,3)4;2*19-8-10-21-26(24,25)15-5-3-13(4-6-15)16-7-9-20-18-17(16)12-14(22-18)2-1-11-23;1-12-4-6-14(7-5-12)24(22,23)20-13(3-2-10-21)11-15-16(18)8-9-19-17(15)20;1-9-2-4-10(5-3-9)21(19,20)18-13(16)8-11-12(15)6-7-17-14(11)18/h7-16,20,33,35H,17-19H2,1-4H3,(H,32,36);3-7,9,12,21,23H,1-2,8,10-11,19H2,(H,20,22);3-7,9,12,21,23H,8,10-11,19H2,(H,20,22);4-9,11,21H,10H2,1H3;2-8H,1H3.

What are the key properties of N-(2-aminoethyl)-4-[2-(3-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;N-(2-aminoethyl)-4-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;tert-butyl N-[2-[[4-[2-(3-hydroxyprop-1-ynyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate?

N-(2-aminoethyl)-4-[2-(3-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;N-(2-aminoethyl)-4-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;tert-butyl N-[2-[[4-[2-(3-hydroxyprop-1-ynyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 2252.03 g/mol, XLogP of 12.23, 25 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-4-[2-(3-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;N-(2-aminoethyl)-4-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;tert-butyl N-[2-[[4-[2-(3-hydroxyprop-1-ynyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 158904205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).