4-hydroxy-3-[7-(2-hydroxyethylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one

C22H26N6O7S2 — CID 135410987

IUPAC4-hydroxy-3-[7-(2-hydroxyethylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one
SMILESCC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCO)ccc3N2)c(O)c2cccnc21
InChIInChI=1S/C22H26N6O7S2/c1-13(2)7-10-28-21-15(4-3-8-23-21)19(30)18(22(28)31)20-25-16-6-5-14(12-17(16)36(32,33)27-20)26-37(34,35)24-9-11-29/h3-6,8,12-13,24,26,29-30H,7,9-11H2,1-2H3,(H,25,27)
InChIKeyUIFHQRLLFNLGKS-UHFFFAOYSA-N
MW550.62 g/mol
LogP0.95
Rot. Bonds9

About 4-hydroxy-3-[7-(2-hydroxyethylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one

4-hydroxy-3-[7-(2-hydroxyethylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one (PubChem CID 135410987) has the molecular formula C22H26N6O7S2 and a molecular weight of 550.62 g/mol. Its IUPAC name is 4-hydroxy-3-[7-(2-hydroxyethylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[7-(2-hydroxyethylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one
PubChem CID135410987
Molecular FormulaC22H26N6O7S2
Molecular Weight550.62 g/mol
Exact Mass550.13
IUPAC Name4-hydroxy-3-[7-(2-hydroxyethylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one
SMILESCC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCO)ccc3N2)c(O)c2cccnc21
InChIInChI=1S/C22H26N6O7S2/c1-13(2)7-10-28-21-15(4-3-8-23-21)19(30)18(22(28)31)20-25-16-6-5-14(12-17(16)36(32,33)27-20)26-37(34,35)24-9-11-29/h3-6,8,12-13,24,26,29-30H,7,9-11H2,1-2H3,(H,25,27)
InChIKeyUIFHQRLLFNLGKS-UHFFFAOYSA-N
XLogP0.95
TPSA192.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[7-(2-hydroxyethylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one?
The IUPAC name of 4-hydroxy-3-[7-(2-hydroxyethylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one (CID 135410987) is 4-hydroxy-3-[7-(2-hydroxyethylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one.
What is the SMILES notation for 4-hydroxy-3-[7-(2-hydroxyethylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one?
The canonical SMILES for 4-hydroxy-3-[7-(2-hydroxyethylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one is CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCO)ccc3N2)c(O)c2cccnc21.
What is the InChIKey of 4-hydroxy-3-[7-(2-hydroxyethylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one?
The InChIKey is UIFHQRLLFNLGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O7S2/c1-13(2)7-10-28-21-15(4-3-8-23-21)19(30)18(22(28)31)20-25-16-6-5-14(12-17(16)36(32,33)27-20)26-37(34,35)24-9-11-29/h3-6,8,12-13,24,26,29-30H,7,9-11H2,1-2H3,(H,25,27).
What are the key properties of 4-hydroxy-3-[7-(2-hydroxyethylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one?
4-hydroxy-3-[7-(2-hydroxyethylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one has a molecular weight of 550.62 g/mol, XLogP of 0.95, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[7-(2-hydroxyethylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 135410987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).