N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide

C23H21N3O4S — CID 20914147

IUPACN-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(CCN2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C23H21N3O4S/c1-25(16-18-6-3-2-4-7-18)31(29,30)19-11-9-17(10-12-19)13-15-26-22(27)20-8-5-14-24-21(20)23(26)28/h2-12,14H,13,15-16H2,1H3
InChIKeyUHYSPPOPCOMRGY-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.74
Rot. Bonds7

About N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide

N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide (PubChem CID 20914147) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide
PubChem CID20914147
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(CCN2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C23H21N3O4S/c1-25(16-18-6-3-2-4-7-18)31(29,30)19-11-9-17(10-12-19)13-15-26-22(27)20-8-5-14-24-21(20)23(26)28/h2-12,14H,13,15-16H2,1H3
InChIKeyUHYSPPOPCOMRGY-UHFFFAOYSA-N
XLogP2.74
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide (CID 20914147) is N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc(CCN2C(=O)c3cccnc3C2=O)cc1.
What is the InChIKey of N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide?
The InChIKey is UHYSPPOPCOMRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-25(16-18-6-3-2-4-7-18)31(29,30)19-11-9-17(10-12-19)13-15-26-22(27)20-8-5-14-24-21(20)23(26)28/h2-12,14H,13,15-16H2,1H3.
What are the key properties of N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide?
N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide has a molecular weight of 435.51 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 20914147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).