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

C22H24FN3O4S — CID 20917795

IUPACN-cyclooctyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)NC1CCCCCCC1
InChIInChI=1S/C22H24FN3O4S/c23-16-11-10-15(14-26-21(27)18-9-6-12-24-20(18)22(26)28)19(13-16)31(29,30)25-17-7-4-2-1-3-5-8-17/h6,9-13,17,25H,1-5,7-8,14H2
InChIKeyCYCQMWMLWCDOAV-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.41
Rot. Bonds5

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

N-cyclooctyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide (PubChem CID 20917795) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is N-cyclooctyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclooctyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide
PubChem CID20917795
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC NameN-cyclooctyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)NC1CCCCCCC1
InChIInChI=1S/C22H24FN3O4S/c23-16-11-10-15(14-26-21(27)18-9-6-12-24-20(18)22(26)28)19(13-16)31(29,30)25-17-7-4-2-1-3-5-8-17/h6,9-13,17,25H,1-5,7-8,14H2
InChIKeyCYCQMWMLWCDOAV-UHFFFAOYSA-N
XLogP3.41
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide?
The IUPAC name of N-cyclooctyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide (CID 20917795) is N-cyclooctyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide.
What is the SMILES notation for N-cyclooctyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide?
The canonical SMILES for N-cyclooctyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide is O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)NC1CCCCCCC1.
What is the InChIKey of N-cyclooctyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide?
The InChIKey is CYCQMWMLWCDOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c23-16-11-10-15(14-26-21(27)18-9-6-12-24-20(18)22(26)28)19(13-16)31(29,30)25-17-7-4-2-1-3-5-8-17/h6,9-13,17,25H,1-5,7-8,14H2.
What are the key properties of N-cyclooctyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide?
N-cyclooctyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide has a molecular weight of 445.52 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide is sourced from PubChem (CID 20917795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).