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

C23H21N3O4S — CID 20914188

IUPACN-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2)cc1C
InChIInChI=1S/C23H21N3O4S/c1-15-5-8-18(14-16(15)2)25-31(29,30)19-9-6-17(7-10-19)11-13-26-22(27)20-4-3-12-24-21(20)23(26)28/h3-10,12,14,25H,11,13H2,1-2H3
InChIKeyBDYTVIPOTAPEHH-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.34
Rot. Bonds6

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

N-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide (PubChem CID 20914188) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
PubChem CID20914188
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2)cc1C
InChIInChI=1S/C23H21N3O4S/c1-15-5-8-18(14-16(15)2)25-31(29,30)19-9-6-17(7-10-19)11-13-26-22(27)20-4-3-12-24-21(20)23(26)28/h3-10,12,14,25H,11,13H2,1-2H3
InChIKeyBDYTVIPOTAPEHH-UHFFFAOYSA-N
XLogP3.34
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.34
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-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-(4-ethylphenyl)benzenesulfonamide
CID 20914164
N-(4-chloro-2-methylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914152
N-[3-(dimethylamino)-4-methylphenyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914342
N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914186
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-(2,4-dimethylphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914286
6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 45106602
N-[3-(dimethylamino)-4-methylphenyl]-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide
CID 20923195
N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide
CID 20914147
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 46276526
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
CID 20970003

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide (CID 20914188) is N-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide?
The InChIKey is BDYTVIPOTAPEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-15-5-8-18(14-16(15)2)25-31(29,30)19-9-6-17(7-10-19)11-13-26-22(27)20-4-3-12-24-21(20)23(26)28/h3-10,12,14,25H,11,13H2,1-2H3.
What are the key properties of N-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide?
N-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide has a molecular weight of 435.51 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 20914188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).