N-[3-[4-(3-methylbutyl)-5,7-dioxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C18H21N7O6S2 — CID 70962308

IUPACN-[3-[4-(3-methylbutyl)-5,7-dioxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCC(C)CCn1c(=O)c(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c(=O)n2ncnc12
InChIInChI=1S/C18H21N7O6S2/c1-10(2)6-7-24-16(26)14(17(27)25-18(24)19-9-20-25)15-21-12-5-4-11(22-32(3,28)29)8-13(12)33(30,31)23-15/h4-5,8-10,21-23H,6-7H2,1-3H3
InChIKeyUAEAKXYNZLYWNA-UHFFFAOYSA-N
MW495.54 g/mol
LogP-1.14
Rot. Bonds5

About N-[3-[4-(3-methylbutyl)-5,7-dioxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[4-(3-methylbutyl)-5,7-dioxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 70962308) has the molecular formula C18H21N7O6S2 and a molecular weight of 495.54 g/mol. Its IUPAC name is N-[3-[4-(3-methylbutyl)-5,7-dioxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(3-methylbutyl)-5,7-dioxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID70962308
Molecular FormulaC18H21N7O6S2
Molecular Weight495.54 g/mol
Exact Mass495.10
IUPAC NameN-[3-[4-(3-methylbutyl)-5,7-dioxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCC(C)CCn1c(=O)c(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c(=O)n2ncnc12
InChIInChI=1S/C18H21N7O6S2/c1-10(2)6-7-24-16(26)14(17(27)25-18(24)19-9-20-25)15-21-12-5-4-11(22-32(3,28)29)8-13(12)33(30,31)23-15/h4-5,8-10,21-23H,6-7H2,1-3H3
InChIKeyUAEAKXYNZLYWNA-UHFFFAOYSA-N
XLogP-1.14
TPSA173.63 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[3-[4-(3-methylbutyl)-5,7-dioxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-methylbutyl)-5,7-dioxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[4-(3-methylbutyl)-5,7-dioxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 70962308) is N-[3-[4-(3-methylbutyl)-5,7-dioxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-(3-methylbutyl)-5,7-dioxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[4-(3-methylbutyl)-5,7-dioxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CC(C)CCn1c(=O)c(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c(=O)n2ncnc12.
What is the InChIKey of N-[3-[4-(3-methylbutyl)-5,7-dioxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is UAEAKXYNZLYWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O6S2/c1-10(2)6-7-24-16(26)14(17(27)25-18(24)19-9-20-25)15-21-12-5-4-11(22-32(3,28)29)8-13(12)33(30,31)23-15/h4-5,8-10,21-23H,6-7H2,1-3H3.
What are the key properties of N-[3-[4-(3-methylbutyl)-5,7-dioxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
N-[3-[4-(3-methylbutyl)-5,7-dioxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 495.54 g/mol, XLogP of -1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-methylbutyl)-5,7-dioxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 70962308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).