N-[3-[2-hydroxy-6-methyl-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C23H26N4O6S2 — CID 135927858

IUPACN-[3-[2-hydroxy-6-methyl-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCc1cccc2c(CCC(C)C)c(O)c(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)c(=O)n12
InChIInChI=1S/C23H26N4O6S2/c1-13(2)8-10-16-18-7-5-6-14(3)27(18)23(29)20(21(16)28)22-24-17-11-9-15(25-34(4,30)31)12-19(17)35(32,33)26-22/h5-7,9,11-13,25,28H,8,10H2,1-4H3,(H,24,26)
InChIKeyUWISBALDNDAIGM-UHFFFAOYSA-N
MW518.62 g/mol
LogP2.83
Rot. Bonds6

About N-[3-[2-hydroxy-6-methyl-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[2-hydroxy-6-methyl-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 135927858) has the molecular formula C23H26N4O6S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[3-[2-hydroxy-6-methyl-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-hydroxy-6-methyl-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID135927858
Molecular FormulaC23H26N4O6S2
Molecular Weight518.62 g/mol
Exact Mass518.13
IUPAC NameN-[3-[2-hydroxy-6-methyl-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCc1cccc2c(CCC(C)C)c(O)c(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)c(=O)n12
InChIInChI=1S/C23H26N4O6S2/c1-13(2)8-10-16-18-7-5-6-14(3)27(18)23(29)20(21(16)28)22-24-17-11-9-15(25-34(4,30)31)12-19(17)35(32,33)26-22/h5-7,9,11-13,25,28H,8,10H2,1-4H3,(H,24,26)
InChIKeyUWISBALDNDAIGM-UHFFFAOYSA-N
XLogP2.83
TPSA146.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-hydroxy-6-methyl-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[2-hydroxy-6-methyl-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 135927858) is N-[3-[2-hydroxy-6-methyl-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-hydroxy-6-methyl-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[2-hydroxy-6-methyl-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is Cc1cccc2c(CCC(C)C)c(O)c(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)c(=O)n12.
What is the InChIKey of N-[3-[2-hydroxy-6-methyl-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is UWISBALDNDAIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S2/c1-13(2)8-10-16-18-7-5-6-14(3)27(18)23(29)20(21(16)28)22-24-17-11-9-15(25-34(4,30)31)12-19(17)35(32,33)26-22/h5-7,9,11-13,25,28H,8,10H2,1-4H3,(H,24,26).
What are the key properties of N-[3-[2-hydroxy-6-methyl-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
N-[3-[2-hydroxy-6-methyl-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 518.62 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-hydroxy-6-methyl-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 135927858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).