4-chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide

C13H9ClN4O6S2 — CID 10645605

IUPAC4-chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cc(S(N)(=O)=O)c(N2C(=O)c3cccnc3C2=O)cc1Cl
InChIInChI=1S/C13H9ClN4O6S2/c14-7-4-8(10(26(16,23)24)5-9(7)25(15,21)22)18-12(19)6-2-1-3-17-11(6)13(18)20/h1-5H,(H2,15,21,22)(H2,16,23,24)
InChIKeyHYAWAADXAWDZTP-UHFFFAOYSA-N
MW416.82 g/mol
LogP-0.17
Rot. Bonds3

About 4-chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide

4-chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide (PubChem CID 10645605) has the molecular formula C13H9ClN4O6S2 and a molecular weight of 416.82 g/mol. Its IUPAC name is 4-chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide.

Molecular Properties

Compound Name4-chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide
PubChem CID10645605
Molecular FormulaC13H9ClN4O6S2
Molecular Weight416.82 g/mol
Exact Mass415.97
IUPAC Name4-chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cc(S(N)(=O)=O)c(N2C(=O)c3cccnc3C2=O)cc1Cl
InChIInChI=1S/C13H9ClN4O6S2/c14-7-4-8(10(26(16,23)24)5-9(7)25(15,21)22)18-12(19)6-2-1-3-17-11(6)13(18)20/h1-5H,(H2,15,21,22)(H2,16,23,24)
InChIKeyHYAWAADXAWDZTP-UHFFFAOYSA-N
XLogP-0.17
TPSA170.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide?
The IUPAC name of 4-chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide (CID 10645605) is 4-chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide.
What is the SMILES notation for 4-chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide?
The canonical SMILES for 4-chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide is NS(=O)(=O)c1cc(S(N)(=O)=O)c(N2C(=O)c3cccnc3C2=O)cc1Cl.
What is the InChIKey of 4-chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide?
The InChIKey is HYAWAADXAWDZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O6S2/c14-7-4-8(10(26(16,23)24)5-9(7)25(15,21)22)18-12(19)6-2-1-3-17-11(6)13(18)20/h1-5H,(H2,15,21,22)(H2,16,23,24).
What are the key properties of 4-chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide?
4-chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide has a molecular weight of 416.82 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide is sourced from PubChem (CID 10645605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).