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

C21H16FN3O4S — CID 20917868

IUPACN-benzyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C21H16FN3O4S/c22-16-9-8-15(13-25-20(26)17-7-4-10-23-19(17)21(25)27)18(11-16)30(28,29)24-12-14-5-2-1-3-6-14/h1-11,24H,12-13H2
InChIKeyGHQLOXISBLRUGB-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.50
Rot. Bonds6

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

N-benzyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide (PubChem CID 20917868) has the molecular formula C21H16FN3O4S and a molecular weight of 425.44 g/mol. Its IUPAC name is N-benzyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide
PubChem CID20917868
Molecular FormulaC21H16FN3O4S
Molecular Weight425.44 g/mol
Exact Mass425.08
IUPAC NameN-benzyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C21H16FN3O4S/c22-16-9-8-15(13-25-20(26)17-7-4-10-23-19(17)21(25)27)18(11-16)30(28,29)24-12-14-5-2-1-3-6-14/h1-11,24H,12-13H2
InChIKeyGHQLOXISBLRUGB-UHFFFAOYSA-N
XLogP2.50
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.50
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

2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 20917840
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)-5-fluorobenzenesulfonamide
CID 20917803
N-cyclooctyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide
CID 20917795
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 20914309
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5-methyl-2-pyridinyl)benzenesulfonamide
CID 46277864
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 20917875
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 113082199
N-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914244
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-ethyl-5-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 20917878
N-(2,4-difluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914253
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 20923094
5-fluoro-2-(methylaminomethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 106030781

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide?
The IUPAC name of N-benzyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide (CID 20917868) is N-benzyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide.
What is the SMILES notation for N-benzyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide?
The canonical SMILES for N-benzyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide is O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide?
The InChIKey is GHQLOXISBLRUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4S/c22-16-9-8-15(13-25-20(26)17-7-4-10-23-19(17)21(25)27)18(11-16)30(28,29)24-12-14-5-2-1-3-6-14/h1-11,24H,12-13H2.
What are the key properties of N-benzyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide?
N-benzyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide has a molecular weight of 425.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide is sourced from PubChem (CID 20917868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).