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

C23H21N3O4S — CID 20914315

IUPAC4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-phenylpropyl)benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)cc1)c1ccccc1
InChIInChI=1S/C23H21N3O4S/c1-16(18-6-3-2-4-7-18)14-25-31(29,30)19-11-9-17(10-12-19)15-26-22(27)20-8-5-13-24-21(20)23(26)28/h2-13,16,25H,14-15H2,1H3
InChIKeyBVEODHBMAUKXKH-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.96
Rot. Bonds7

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

4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-phenylpropyl)benzenesulfonamide (PubChem CID 20914315) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-phenylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-phenylpropyl)benzenesulfonamide
PubChem CID20914315
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-phenylpropyl)benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)cc1)c1ccccc1
InChIInChI=1S/C23H21N3O4S/c1-16(18-6-3-2-4-7-18)14-25-31(29,30)19-11-9-17(10-12-19)15-26-22(27)20-8-5-13-24-21(20)23(26)28/h2-13,16,25H,14-15H2,1H3
InChIKeyBVEODHBMAUKXKH-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide
CID 20914325
N-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914244
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 20914309
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide
CID 20914259
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
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 46276526
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methylquinolin-4-yl)benzenesulfonamide
CID 20914237
N-(2,4-dimethylphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914286
N-[3-(dimethylamino)-4-methylphenyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914342
N-(2,4-difluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914253
N-(2,4-dimethoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914226

Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-phenylpropyl)benzenesulfonamide?
The IUPAC name of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-phenylpropyl)benzenesulfonamide (CID 20914315) is 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-phenylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-phenylpropyl)benzenesulfonamide?
The canonical SMILES for 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-phenylpropyl)benzenesulfonamide is CC(CNS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)cc1)c1ccccc1.
What is the InChIKey of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-phenylpropyl)benzenesulfonamide?
The InChIKey is BVEODHBMAUKXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-16(18-6-3-2-4-7-18)14-25-31(29,30)19-11-9-17(10-12-19)15-26-22(27)20-8-5-13-24-21(20)23(26)28/h2-13,16,25H,14-15H2,1H3.
What are the key properties of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-phenylpropyl)benzenesulfonamide?
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-phenylpropyl)benzenesulfonamide has a molecular weight of 435.51 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-phenylpropyl)benzenesulfonamide is sourced from PubChem (CID 20914315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).