1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde

C24H21N3O5S2 — CID 59744482

IUPAC1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESO=Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21N3O5S2/c28-17-19-16-23-22(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/h1-3,6-13,16-17H,4-5,14-15H2
InChIKeyWSUFKGSXPYYUCA-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.54
Rot. Bonds6

About 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]pyridine-2-carbaldehyde (PubChem CID 59744482) has the molecular formula C24H21N3O5S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde
PubChem CID59744482
Molecular FormulaC24H21N3O5S2
Molecular Weight495.58 g/mol
Exact Mass495.09
IUPAC Name1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESO=Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21N3O5S2/c28-17-19-16-23-22(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/h1-3,6-13,16-17H,4-5,14-15H2
InChIKeyWSUFKGSXPYYUCA-UHFFFAOYSA-N
XLogP3.54
TPSA106.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde (CID 59744482) is 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde is O=Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
The InChIKey is WSUFKGSXPYYUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S2/c28-17-19-16-23-22(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/h1-3,6-13,16-17H,4-5,14-15H2.
What are the key properties of 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]pyridine-2-carbaldehyde has a molecular weight of 495.58 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde is sourced from PubChem (CID 59744482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).