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

C23H21N3O4S — CID 20914164

IUPAC4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-(4-ethylphenyl)benzenesulfonamide
SMILESCCc1ccc(NS(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2)cc1
InChIInChI=1S/C23H21N3O4S/c1-2-16-5-9-18(10-6-16)25-31(29,30)19-11-7-17(8-12-19)13-15-26-22(27)20-4-3-14-24-21(20)23(26)28/h3-12,14,25H,2,13,15H2,1H3
InChIKeyHQRKQGZFBDPURL-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.28
Rot. Bonds7

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

4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-(4-ethylphenyl)benzenesulfonamide (PubChem CID 20914164) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-(4-ethylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-(4-ethylphenyl)benzenesulfonamide
PubChem CID20914164
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-(4-ethylphenyl)benzenesulfonamide
SMILESCCc1ccc(NS(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2)cc1
InChIInChI=1S/C23H21N3O4S/c1-2-16-5-9-18(10-6-16)25-31(29,30)19-11-7-17(8-12-19)13-15-26-22(27)20-4-3-14-24-21(20)23(26)28/h3-12,14,25H,2,13,15H2,1H3
InChIKeyHQRKQGZFBDPURL-UHFFFAOYSA-N
XLogP3.28
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.28
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

N-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914188
N-(4-chloro-2-methylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914152
N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914186
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 46276526
6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 45106602
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide
CID 20914259
N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide
CID 20914147
N-[3-(dimethylamino)-4-methylphenyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914342
N-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914323
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(3-methoxyphenyl)benzenesulfonamide
CID 20914238
N-(4-ethylphenyl)-4-propylbenzenesulfonamide
CID 22773839
N-(2,4-dimethylphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914286

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-(4-ethylphenyl)benzenesulfonamide?
The IUPAC name of 4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-(4-ethylphenyl)benzenesulfonamide (CID 20914164) is 4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-(4-ethylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-(4-ethylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-(4-ethylphenyl)benzenesulfonamide is CCc1ccc(NS(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2)cc1.
What is the InChIKey of 4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-(4-ethylphenyl)benzenesulfonamide?
The InChIKey is HQRKQGZFBDPURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-2-16-5-9-18(10-6-16)25-31(29,30)19-11-7-17(8-12-19)13-15-26-22(27)20-4-3-14-24-21(20)23(26)28/h3-12,14,25H,2,13,15H2,1H3.
What are the key properties of 4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-(4-ethylphenyl)benzenesulfonamide?
4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-(4-ethylphenyl)benzenesulfonamide has a molecular weight of 435.51 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-(4-ethylphenyl)benzenesulfonamide is sourced from PubChem (CID 20914164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).