1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine

C22H15BrN4O4S2 — CID 58758545

IUPAC1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cnc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)c1
InChIInChI=1S/C22H15BrN4O4S2/c23-16-11-19-20(21-14-26(15-25-21)32(28,29)17-7-3-1-4-8-17)13-27(22(19)24-12-16)33(30,31)18-9-5-2-6-10-18/h1-15H
InChIKeyOXUZRFBPNJQCHJ-UHFFFAOYSA-N
MW543.42 g/mol
LogP4.14
Rot. Bonds5

About 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine (PubChem CID 58758545) has the molecular formula C22H15BrN4O4S2 and a molecular weight of 543.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine
PubChem CID58758545
Molecular FormulaC22H15BrN4O4S2
Molecular Weight543.42 g/mol
Exact Mass541.97
IUPAC Name1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cnc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)c1
InChIInChI=1S/C22H15BrN4O4S2/c23-16-11-19-20(21-14-26(15-25-21)32(28,29)17-7-3-1-4-8-17)13-27(22(19)24-12-16)33(30,31)18-9-5-2-6-10-18/h1-15H
InChIKeyOXUZRFBPNJQCHJ-UHFFFAOYSA-N
XLogP4.14
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine (CID 58758545) is 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cnc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)c1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine?
The InChIKey is OXUZRFBPNJQCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN4O4S2/c23-16-11-19-20(21-14-26(15-25-21)32(28,29)17-7-3-1-4-8-17)13-27(22(19)24-12-16)33(30,31)18-9-5-2-6-10-18/h1-15H.
What are the key properties of 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine has a molecular weight of 543.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58758545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).