1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine

C17H12N2O2S — CID 67156341

IUPAC1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(C2=CC=C2)c2cccnc21
InChIInChI=1S/C17H12N2O2S/c20-22(21,14-8-2-1-3-9-14)19-12-16(13-6-4-7-13)15-10-5-11-18-17(15)19/h1-12H
InChIKeyVZBSCLYDHXXOKP-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.23
Rot. Bonds3

About 1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine (PubChem CID 67156341) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine
PubChem CID67156341
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(C2=CC=C2)c2cccnc21
InChIInChI=1S/C17H12N2O2S/c20-22(21,14-8-2-1-3-9-14)19-12-16(13-6-4-7-13)15-10-5-11-18-17(15)19/h1-12H
InChIKeyVZBSCLYDHXXOKP-UHFFFAOYSA-N
XLogP3.23
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine (CID 67156341) is 1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(C2=CC=C2)c2cccnc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine?
The InChIKey is VZBSCLYDHXXOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c20-22(21,14-8-2-1-3-9-14)19-12-16(13-6-4-7-13)15-10-5-11-18-17(15)19/h1-12H.
What are the key properties of 1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine has a molecular weight of 308.36 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67156341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).