2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid

C18H19N3O5S2 — CID 76692976

IUPAC2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid
SMILESO=S(=O)(O)N1CCCC1Cc1cc2cccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19N3O5S2/c22-27(23,17-8-2-1-3-9-17)21-16(12-14-6-4-10-19-18(14)21)13-15-7-5-11-20(15)28(24,25)26/h1-4,6,8-10,12,15H,5,7,11,13H2,(H,24,25,26)
InChIKeyVSNOOJSXEPHADT-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.08
Rot. Bonds5

About 2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid

2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid (PubChem CID 76692976) has the molecular formula C18H19N3O5S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid
PubChem CID76692976
Molecular FormulaC18H19N3O5S2
Molecular Weight421.50 g/mol
Exact Mass421.08
IUPAC Name2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid
SMILESO=S(=O)(O)N1CCCC1Cc1cc2cccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19N3O5S2/c22-27(23,17-8-2-1-3-9-17)21-16(12-14-6-4-10-19-18(14)21)13-15-7-5-11-20(15)28(24,25)26/h1-4,6,8-10,12,15H,5,7,11,13H2,(H,24,25,26)
InChIKeyVSNOOJSXEPHADT-UHFFFAOYSA-N
XLogP2.08
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol
CID 124566474
(2S)-1-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 141334069
1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol
CID 123439948
2-benzyl-1-(3-chlorophenyl)sulfonylpyrrolidine
CID 24627301
[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-thiophen-2-ylmethanol
CID 2767904
3-[1-(benzenesulfonyl)pyrrolidin-2-yl]propan-1-ol
CID 62469186
[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
CID 86654505
[1-(4-pyridin-2-ylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 91467228
3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine
CID 166330625
1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid
CID 157153001
1-(benzenesulfonyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolo[3,2-b]pyridine
CID 91160769
1-(benzenesulfonyl)-2-(iodomethyl)piperidine
CID 71381040

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid?
The IUPAC name of 2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid (CID 76692976) is 2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid?
The canonical SMILES for 2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid is O=S(=O)(O)N1CCCC1Cc1cc2cccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid?
The InChIKey is VSNOOJSXEPHADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S2/c22-27(23,17-8-2-1-3-9-17)21-16(12-14-6-4-10-19-18(14)21)13-15-7-5-11-20(15)28(24,25)26/h1-4,6,8-10,12,15H,5,7,11,13H2,(H,24,25,26).
What are the key properties of 2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid?
2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid has a molecular weight of 421.50 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid is sourced from PubChem (CID 76692976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).