N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[4-bromo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methanol;tert-butyl N-[2-[[4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate

C73H75Br2IN12O15S5 — CID 161186881

About N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[4-bromo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methanol;tert-butyl N-[2-[[4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate

N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[4-bromo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methanol;tert-butyl N-[2-[[4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate (PubChem CID 161186881) has the molecular formula C73H75Br2IN12O15S5 and a molecular weight of 1807.52 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[4-bromo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methanol;tert-butyl N-[2-[[4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[4-bromo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methanol;tert-butyl N-[2-[[4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate
• PubChem CID: 161186881
• Molecular Formula: C73H75Br2IN12O15S5
• Molecular Weight: 1807.52 g/mol
• Exact Mass: 1804.15
• IUPAC Name: N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[4-bromo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methanol;tert-butyl N-[2-[[4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)N2c3nccc(Br)c3CC2CO)cc1.Cc1ccc(S(=O)(=O)n2c(CO)cc3c(-c4ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(I)cc3c(Br)ccnc32)cc1.NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(CO)cc23)cc1
• InChI: InChI=1S/C28H32N4O7S2.C16H18N4O3S.C15H15BrN2O3S.C14H10BrIN2O2S/c1-19-5-9-23(10-6-19)41(37,38)32-21(18-33)17-25-24(13-14-29-26(25)32)20-7-11-22(12-8-20)40(35,36)31-16-15-30-27(34)39-28(2,3)4;17-6-8-19-24(22,23)13-3-1-11(2-4-13)14-5-7-18-16-15(14)9-12(10-21)20-16;1-10-2-4-12(5-3-10)22(20,21)18-11(9-19)8-13-14(16)6-7-17-15(13)18;1-9-2-4-10(5-3-9)21(19,20)18-13(16)8-11-12(15)6-7-17-14(11)18/h5-14,17,31,33H,15-16,18H2,1-4H3,(H,30,34);1-5,7,9,19,21H,6,8,10,17H2,(H,18,20);2-7,11,19H,8-9H2,1H3;2-8H,1H3
• InChIKey: UTEUDWWXUPGJPB-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 400.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1807.52
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[4-bromo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methanol;tert-butyl N-[2-[[4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate?

The IUPAC name of N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[4-bromo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methanol;tert-butyl N-[2-[[4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate (CID 161186881) is N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[4-bromo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methanol;tert-butyl N-[2-[[4-[2-(hydroxymethyl)-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-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[4-bromo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methanol;tert-butyl N-[2-[[4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate?

The canonical SMILES for N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[4-bromo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methanol;tert-butyl N-[2-[[4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate is Cc1ccc(S(=O)(=O)N2c3nccc(Br)c3CC2CO)cc1.Cc1ccc(S(=O)(=O)n2c(CO)cc3c(-c4ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(I)cc3c(Br)ccnc32)cc1.NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(CO)cc23)cc1.

What is the InChIKey of N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[4-bromo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methanol;tert-butyl N-[2-[[4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate?

The InChIKey is UTEUDWWXUPGJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O7S2.C16H18N4O3S.C15H15BrN2O3S.C14H10BrIN2O2S/c1-19-5-9-23(10-6-19)41(37,38)32-21(18-33)17-25-24(13-14-29-26(25)32)20-7-11-22(12-8-20)40(35,36)31-16-15-30-27(34)39-28(2,3)4;17-6-8-19-24(22,23)13-3-1-11(2-4-13)14-5-7-18-16-15(14)9-12(10-21)20-16;1-10-2-4-12(5-3-10)22(20,21)18-11(9-19)8-13-14(16)6-7-17-15(13)18;1-9-2-4-10(5-3-9)21(19,20)18-13(16)8-11-12(15)6-7-17-14(11)18/h5-14,17,31,33H,15-16,18H2,1-4H3,(H,30,34);1-5,7,9,19,21H,6,8,10,17H2,(H,18,20);2-7,11,19H,8-9H2,1H3;2-8H,1H3.

What are the key properties of N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[4-bromo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methanol;tert-butyl N-[2-[[4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate?

N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[4-bromo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methanol;tert-butyl N-[2-[[4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 1807.52 g/mol, XLogP of 10.72, 20 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;4-bromo-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[4-bromo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methanol;tert-butyl N-[2-[[4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 161186881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).