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

C19H18FN3O5S — CID 20917834

IUPAC2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)NCC1CCCO1
InChIInChI=1S/C19H18FN3O5S/c20-13-6-5-12(11-23-18(24)15-4-1-7-21-17(15)19(23)25)16(9-13)29(26,27)22-10-14-3-2-8-28-14/h1,4-7,9,14,22H,2-3,8,10-11H2
InChIKeyTYPQVVSKOZJABT-UHFFFAOYSA-N
MW419.43 g/mol
LogP1.47
Rot. Bonds6

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

2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 20917834) has the molecular formula C19H18FN3O5S and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID20917834
Molecular FormulaC19H18FN3O5S
Molecular Weight419.43 g/mol
Exact Mass419.10
IUPAC Name2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)NCC1CCCO1
InChIInChI=1S/C19H18FN3O5S/c20-13-6-5-12(11-23-18(24)15-4-1-7-21-17(15)19(23)25)16(9-13)29(26,27)22-10-14-3-2-8-28-14/h1,4-7,9,14,22H,2-3,8,10-11H2
InChIKeyTYPQVVSKOZJABT-UHFFFAOYSA-N
XLogP1.47
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-benzenesulfonamide
CID 1234749
2-{N-[(2-chlorophenyl)methyl]-2-(1,1,3-trioxo-1lambda,2-benzothiazol-2-yl)acetamido}-N-(oxolan-2-ylmethyl)-2-(pyridin-2-yl)acetamide
CID 3192400
2-Pyridin-4-yl-N-(tetrahydro-furan-2-ylmethyl)-2-{(2-o-tolyl-ethyl)-[2-(1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-yl)-acetyl]-amino}-acetamide
CID 3192413
2-{N-[(4-fluorophenyl)methyl]-2-(1,1,3-trioxo-1lambda,2-benzothiazol-2-yl)acetamido}-N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)acetamide
CID 3192418
4-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-3-fluoro-benzenesulfonamide
CID 10543744
2-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-benzenesulfonamide
CID 10685830
4-[2-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-ethyl]-benzenesulfonamide
CID 10782719
3-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-benzenesulfonamide
CID 10804376
4-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-ylmethyl)-benzenesulfonamide
CID 10852944
6-{4-[(3-methylpiperidin-1-yl)sulfonyl]benzyl}-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 20914270
2-({5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)-5-fluoro-N-[(furan-2-yl)methyl]benzene-1-sulfonamide
CID 20917809
2-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-5-fluoro-N-[(5-methylfuran-2-YL)methyl]benzene-1-sulfonamide
CID 20917857

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 20917834) is 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)NCC1CCCO1.
What is the InChIKey of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is TYPQVVSKOZJABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5S/c20-13-6-5-12(11-23-18(24)15-4-1-7-21-17(15)19(23)25)16(9-13)29(26,27)22-10-14-3-2-8-28-14/h1,4-7,9,14,22H,2-3,8,10-11H2.
What are the key properties of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 419.43 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 20917834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).