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

C21H15ClFN3O4S — CID 20917789

IUPACN-[(2-chlorophenyl)methyl]-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)NCc1ccccc1Cl
InChIInChI=1S/C21H15ClFN3O4S/c22-17-6-2-1-4-13(17)11-25-31(29,30)18-10-15(23)8-7-14(18)12-26-20(27)16-5-3-9-24-19(16)21(26)28/h1-10,25H,11-12H2
InChIKeyJYKTZMNNNRWVGU-UHFFFAOYSA-N
MW459.89 g/mol
LogP3.15
Rot. Bonds6

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

N-[(2-chlorophenyl)methyl]-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide (PubChem CID 20917789) has the molecular formula C21H15ClFN3O4S and a molecular weight of 459.89 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide
PubChem CID20917789
Molecular FormulaC21H15ClFN3O4S
Molecular Weight459.89 g/mol
Exact Mass459.05
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)NCc1ccccc1Cl
InChIInChI=1S/C21H15ClFN3O4S/c22-17-6-2-1-4-13(17)11-25-31(29,30)18-10-15(23)8-7-14(18)12-26-20(27)16-5-3-9-24-19(16)21(26)28/h1-10,25H,11-12H2
InChIKeyJYKTZMNNNRWVGU-UHFFFAOYSA-N
XLogP3.15
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 53.15
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-[(2-chlorophenyl)methyl]-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide (CID 20917789) is N-[(2-chlorophenyl)methyl]-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide is O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide?
The InChIKey is JYKTZMNNNRWVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O4S/c22-17-6-2-1-4-13(17)11-25-31(29,30)18-10-15(23)8-7-14(18)12-26-20(27)16-5-3-9-24-19(16)21(26)28/h1-10,25H,11-12H2.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide?
N-[(2-chlorophenyl)methyl]-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide has a molecular weight of 459.89 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide is sourced from PubChem (CID 20917789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).