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

C25H23N3O5S2 — CID 143647051

IUPAC1-(benzenesulfonyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESO=Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H23N3O5S2/c29-18-20-17-24-23(13-14-26-25(24)28(20)35(32,33)21-7-3-1-4-8-21)19-9-11-22(12-10-19)34(30,31)27-15-5-2-6-16-27/h1,3-4,7-14,17-18H,2,5-6,15-16H2
InChIKeyOMFLUVZYIUEOCM-UHFFFAOYSA-N
MW509.61 g/mol
LogP3.93
Rot. Bonds6

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

1-(benzenesulfonyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde (PubChem CID 143647051) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde
PubChem CID143647051
Molecular FormulaC25H23N3O5S2
Molecular Weight509.61 g/mol
Exact Mass509.11
IUPAC Name1-(benzenesulfonyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESO=Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H23N3O5S2/c29-18-20-17-24-23(13-14-26-25(24)28(20)35(32,33)21-7-3-1-4-8-21)19-9-11-22(12-10-19)34(30,31)27-15-5-2-6-16-27/h1,3-4,7-14,17-18H,2,5-6,15-16H2
InChIKeyOMFLUVZYIUEOCM-UHFFFAOYSA-N
XLogP3.93
TPSA106.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-N-phenylpyrrolo[2,3-b]pyridine-2-carboxamide
CID 51003501
[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenylpiperidin-1-yl)methanone
CID 166124440
(4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
CID 166124448
4-(3-(1H-indol-5-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzaldehyde
CID 72711440
US11466034, Example 40
CID 155648314
N-[3-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 53321771
(4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
CID 168282474
N-benzyl-5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 168284413
Ethanone, 1-[1-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[2,3-B]pyridin-3-YL]-
CID 21636676
[1-(4-Methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811312
1-(Phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 10356646
1-(Phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine-2-carboxaldehyde
CID 56692199

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde (CID 143647051) is 1-(benzenesulfonyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde is O=Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
The InChIKey is OMFLUVZYIUEOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c29-18-20-17-24-23(13-14-26-25(24)28(20)35(32,33)21-7-3-1-4-8-21)19-9-11-22(12-10-19)34(30,31)27-15-5-2-6-16-27/h1,3-4,7-14,17-18H,2,5-6,15-16H2.
What are the key properties of 1-(benzenesulfonyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
1-(benzenesulfonyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde has a molecular weight of 509.61 g/mol, XLogP of 3.93, 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-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde is sourced from PubChem (CID 143647051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).