3-bromo-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide

C13H8BrN3O4S — CID 10596042

IUPAC3-bromo-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(Br)c1
InChIInChI=1S/C13H8BrN3O4S/c14-9-6-7(22(15,20)21)3-4-10(9)17-12(18)8-2-1-5-16-11(8)13(17)19/h1-6H,(H2,15,20,21)
InChIKeyXBYXSSOYFCJZMT-UHFFFAOYSA-N
MW382.20 g/mol
LogP1.29
Rot. Bonds2

About 3-bromo-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide

3-bromo-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide (PubChem CID 10596042) has the molecular formula C13H8BrN3O4S and a molecular weight of 382.20 g/mol. Its IUPAC name is 3-bromo-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide
PubChem CID10596042
Molecular FormulaC13H8BrN3O4S
Molecular Weight382.20 g/mol
Exact Mass380.94
IUPAC Name3-bromo-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(Br)c1
InChIInChI=1S/C13H8BrN3O4S/c14-9-6-7(22(15,20)21)3-4-10(9)17-12(18)8-2-1-5-16-11(8)13(17)19/h1-6H,(H2,15,20,21)
InChIKeyXBYXSSOYFCJZMT-UHFFFAOYSA-N
XLogP1.29
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-benzenesulfonamide
CID 1234749
5-bromo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-3-carboxamide
CID 2471954
4-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-3-fluoro-benzenesulfonamide
CID 10543744
4-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-ylamino)-benzenesulfonamide
CID 10663338
2-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-benzenesulfonamide
CID 10685830
4-[2-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-ethyl]-benzenesulfonamide
CID 10782719
3-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-benzenesulfonamide
CID 10804376
3-Chloro-4-(5,7-dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-benzenesulfonamide
CID 10806893
4-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-3-iodo-benzenesulfonamide
CID 10812489
4-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-ylmethyl)-benzenesulfonamide
CID 10852944
6-{4-[(3-methylpiperidin-1-yl)sulfonyl]benzyl}-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 20914270
N-(4-bromophenyl)-4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)butanamide
CID 16193052

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide (CID 10596042) is 3-bromo-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(Br)c1.
What is the InChIKey of 3-bromo-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide?
The InChIKey is XBYXSSOYFCJZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O4S/c14-9-6-7(22(15,20)21)3-4-10(9)17-12(18)8-2-1-5-16-11(8)13(17)19/h1-6H,(H2,15,20,21).
What are the key properties of 3-bromo-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide?
3-bromo-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide has a molecular weight of 382.20 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide is sourced from PubChem (CID 10596042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).