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

C23H20FN3O5S — CID 20917878

IUPAC2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-ethyl-5-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCCN(c1ccc(OC)cc1)S(=O)(=O)c1cc(F)ccc1CN1C(=O)c2cccnc2C1=O
InChIInChI=1S/C23H20FN3O5S/c1-3-27(17-8-10-18(32-2)11-9-17)33(30,31)20-13-16(24)7-6-15(20)14-26-22(28)19-5-4-12-25-21(19)23(26)29/h4-13H,3,14H2,1-2H3
InChIKeyCVTCBQDXYWSSKX-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.24
Rot. Bonds7

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

2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-ethyl-5-fluoro-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 20917878) has the molecular formula C23H20FN3O5S and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-ethyl-5-fluoro-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-ethyl-5-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID20917878
Molecular FormulaC23H20FN3O5S
Molecular Weight469.49 g/mol
Exact Mass469.11
IUPAC Name2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-ethyl-5-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCCN(c1ccc(OC)cc1)S(=O)(=O)c1cc(F)ccc1CN1C(=O)c2cccnc2C1=O
InChIInChI=1S/C23H20FN3O5S/c1-3-27(17-8-10-18(32-2)11-9-17)33(30,31)20-13-16(24)7-6-15(20)14-26-22(28)19-5-4-12-25-21(19)23(26)29/h4-13H,3,14H2,1-2H3
InChIKeyCVTCBQDXYWSSKX-UHFFFAOYSA-N
XLogP3.24
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-ethyl-5-fluoro-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-ethyl-5-fluoro-N-(4-methoxyphenyl)benzenesulfonamide (CID 20917878) is 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-ethyl-5-fluoro-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-ethyl-5-fluoro-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-ethyl-5-fluoro-N-(4-methoxyphenyl)benzenesulfonamide is CCN(c1ccc(OC)cc1)S(=O)(=O)c1cc(F)ccc1CN1C(=O)c2cccnc2C1=O.
What is the InChIKey of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-ethyl-5-fluoro-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is CVTCBQDXYWSSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O5S/c1-3-27(17-8-10-18(32-2)11-9-17)33(30,31)20-13-16(24)7-6-15(20)14-26-22(28)19-5-4-12-25-21(19)23(26)29/h4-13H,3,14H2,1-2H3.
What are the key properties of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-ethyl-5-fluoro-N-(4-methoxyphenyl)benzenesulfonamide?
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-ethyl-5-fluoro-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 469.49 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 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]-N-ethyl-5-fluoro-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 20917878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).