N-(3-chloro-4-fluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide

C20H13ClFN3O4S — CID 20914322

IUPACN-(3-chloro-4-fluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C20H13ClFN3O4S/c21-16-10-13(5-8-17(16)22)24-30(28,29)14-6-3-12(4-7-14)11-25-19(26)15-2-1-9-23-18(15)20(25)27/h1-10,24H,11H2
InChIKeyLGHKTDVWSUUGFS-UHFFFAOYSA-N
MW445.86 g/mol
LogP3.47
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide

N-(3-chloro-4-fluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide (PubChem CID 20914322) has the molecular formula C20H13ClFN3O4S and a molecular weight of 445.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
PubChem CID20914322
Molecular FormulaC20H13ClFN3O4S
Molecular Weight445.86 g/mol
Exact Mass445.03
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C20H13ClFN3O4S/c21-16-10-13(5-8-17(16)22)24-30(28,29)14-6-3-12(4-7-14)11-25-19(26)15-2-1-9-23-18(15)20(25)27/h1-10,24H,11H2
InChIKeyLGHKTDVWSUUGFS-UHFFFAOYSA-N
XLogP3.47
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 53.47
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-(3-chloro-4-fluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide (CID 20914322) is N-(3-chloro-4-fluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide is O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide?
The InChIKey is LGHKTDVWSUUGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O4S/c21-16-10-13(5-8-17(16)22)24-30(28,29)14-6-3-12(4-7-14)11-25-19(26)15-2-1-9-23-18(15)20(25)27/h1-10,24H,11H2.
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide?
N-(3-chloro-4-fluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide has a molecular weight of 445.86 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 20914322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).