N-[3-[6-tert-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide

C23H31N5O6S2 — CID 135907846

IUPACN-[3-[6-tert-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide
SMILESCC(C)CCn1nc(C(C)(C)C)c(O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)C4CC4)ccc3N2)c1=O
InChIInChI=1S/C23H31N5O6S2/c1-13(2)10-11-28-22(30)18(19(29)20(25-28)23(3,4)5)21-24-16-9-6-14(12-17(16)36(33,34)27-21)26-35(31,32)15-7-8-15/h6,9,12-13,15,26,29H,7-8,10-11H2,1-5H3,(H,24,27)
InChIKeyTZOYUBZKVFKBQB-UHFFFAOYSA-N
MW537.66 g/mol
LogP2.76
Rot. Bonds7

About N-[3-[6-tert-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide

N-[3-[6-tert-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide (PubChem CID 135907846) has the molecular formula C23H31N5O6S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[3-[6-tert-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-tert-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide
PubChem CID135907846
Molecular FormulaC23H31N5O6S2
Molecular Weight537.66 g/mol
Exact Mass537.17
IUPAC NameN-[3-[6-tert-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide
SMILESCC(C)CCn1nc(C(C)(C)C)c(O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)C4CC4)ccc3N2)c1=O
InChIInChI=1S/C23H31N5O6S2/c1-13(2)10-11-28-22(30)18(19(29)20(25-28)23(3,4)5)21-24-16-9-6-14(12-17(16)36(33,34)27-21)26-35(31,32)15-7-8-15/h6,9,12-13,15,26,29H,7-8,10-11H2,1-5H3,(H,24,27)
InChIKeyTZOYUBZKVFKBQB-UHFFFAOYSA-N
XLogP2.76
TPSA159.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-tert-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide?
The IUPAC name of N-[3-[6-tert-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide (CID 135907846) is N-[3-[6-tert-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-[6-tert-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-[6-tert-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide is CC(C)CCn1nc(C(C)(C)C)c(O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)C4CC4)ccc3N2)c1=O.
What is the InChIKey of N-[3-[6-tert-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide?
The InChIKey is TZOYUBZKVFKBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O6S2/c1-13(2)10-11-28-22(30)18(19(29)20(25-28)23(3,4)5)21-24-16-9-6-14(12-17(16)36(33,34)27-21)26-35(31,32)15-7-8-15/h6,9,12-13,15,26,29H,7-8,10-11H2,1-5H3,(H,24,27).
What are the key properties of N-[3-[6-tert-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide?
N-[3-[6-tert-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide has a molecular weight of 537.66 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-tert-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide is sourced from PubChem (CID 135907846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).