N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]pyrrolidine-1-sulfonamide

C28H24F2N4O6S2 — CID 136635963

IUPACN-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]pyrrolidine-1-sulfonamide
SMILESO=c1c(C2=Nc3ccc(NS(=O)(=O)N4CCCC4)cc3S(=O)(=O)C2)c(O)c2cc(F)ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C28H24F2N4O6S2/c29-18-5-3-17(4-6-18)15-34-24-10-7-19(30)13-21(24)27(35)26(28(34)36)23-16-41(37,38)25-14-20(8-9-22(25)31-23)32-42(39,40)33-11-1-2-12-33/h3-10,13-14,32,35H,1-2,11-12,15-16H2
InChIKeyIMAGUYKQYJUHFC-UHFFFAOYSA-N
MW614.65 g/mol
LogP3.69
Rot. Bonds6

About N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]pyrrolidine-1-sulfonamide

N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]pyrrolidine-1-sulfonamide (PubChem CID 136635963) has the molecular formula C28H24F2N4O6S2 and a molecular weight of 614.65 g/mol. Its IUPAC name is N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]pyrrolidine-1-sulfonamide
PubChem CID136635963
Molecular FormulaC28H24F2N4O6S2
Molecular Weight614.65 g/mol
Exact Mass614.11
IUPAC NameN-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]pyrrolidine-1-sulfonamide
SMILESO=c1c(C2=Nc3ccc(NS(=O)(=O)N4CCCC4)cc3S(=O)(=O)C2)c(O)c2cc(F)ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C28H24F2N4O6S2/c29-18-5-3-17(4-6-18)15-34-24-10-7-19(30)13-21(24)27(35)26(28(34)36)23-16-41(37,38)25-14-20(8-9-22(25)31-23)32-42(39,40)33-11-1-2-12-33/h3-10,13-14,32,35H,1-2,11-12,15-16H2
InChIKeyIMAGUYKQYJUHFC-UHFFFAOYSA-N
XLogP3.69
TPSA138.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.65
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]pyrrolidine-1-sulfonamide?
The IUPAC name of N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]pyrrolidine-1-sulfonamide (CID 136635963) is N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]pyrrolidine-1-sulfonamide is O=c1c(C2=Nc3ccc(NS(=O)(=O)N4CCCC4)cc3S(=O)(=O)C2)c(O)c2cc(F)ccc2n1Cc1ccc(F)cc1.
What is the InChIKey of N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]pyrrolidine-1-sulfonamide?
The InChIKey is IMAGUYKQYJUHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O6S2/c29-18-5-3-17(4-6-18)15-34-24-10-7-19(30)13-21(24)27(35)26(28(34)36)23-16-41(37,38)25-14-20(8-9-22(25)31-23)32-42(39,40)33-11-1-2-12-33/h3-10,13-14,32,35H,1-2,11-12,15-16H2.
What are the key properties of N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]pyrrolidine-1-sulfonamide?
N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]pyrrolidine-1-sulfonamide has a molecular weight of 614.65 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 136635963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).