N-[(3Z)-3-[3-hydroxy-2-(3-methylbutyl)-5-oxo-6-thiophen-2-yl-3H-pyridazin-4-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C21H25N5O6S3 — CID 24857906

IUPACN-[(3Z)-3-[3-hydroxy-2-(3-methylbutyl)-5-oxo-6-thiophen-2-yl-3H-pyridazin-4-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCC(C)CCN1N=C(c2cccs2)C(=O)/C(=C2/Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1O
InChIInChI=1S/C21H25N5O6S3/c1-12(2)8-9-26-21(28)17(19(27)18(23-26)15-5-4-10-33-15)20-22-14-7-6-13(24-34(3,29)30)11-16(14)35(31,32)25-20/h4-7,10-12,21-22,24-25,28H,8-9H2,1-3H3/b20-17+
InChIKeyPFQATZAYNBJNIR-LVZFUZTISA-N
MW539.66 g/mol
LogP1.69
Rot. Bonds6

About N-[(3Z)-3-[3-hydroxy-2-(3-methylbutyl)-5-oxo-6-thiophen-2-yl-3H-pyridazin-4-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[(3Z)-3-[3-hydroxy-2-(3-methylbutyl)-5-oxo-6-thiophen-2-yl-3H-pyridazin-4-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 24857906) has the molecular formula C21H25N5O6S3 and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[(3Z)-3-[3-hydroxy-2-(3-methylbutyl)-5-oxo-6-thiophen-2-yl-3H-pyridazin-4-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3Z)-3-[3-hydroxy-2-(3-methylbutyl)-5-oxo-6-thiophen-2-yl-3H-pyridazin-4-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID24857906
Molecular FormulaC21H25N5O6S3
Molecular Weight539.66 g/mol
Exact Mass539.10
IUPAC NameN-[(3Z)-3-[3-hydroxy-2-(3-methylbutyl)-5-oxo-6-thiophen-2-yl-3H-pyridazin-4-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCC(C)CCN1N=C(c2cccs2)C(=O)/C(=C2/Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1O
InChIInChI=1S/C21H25N5O6S3/c1-12(2)8-9-26-21(28)17(19(27)18(23-26)15-5-4-10-33-15)20-22-14-7-6-13(24-34(3,29)30)11-16(14)35(31,32)25-20/h4-7,10-12,21-22,24-25,28H,8-9H2,1-3H3/b20-17+
InChIKeyPFQATZAYNBJNIR-LVZFUZTISA-N
XLogP1.69
TPSA157.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[3-hydroxy-2-(3-methylbutyl)-5-oxo-6-thiophen-2-yl-3H-pyridazin-4-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[(3Z)-3-[3-hydroxy-2-(3-methylbutyl)-5-oxo-6-thiophen-2-yl-3H-pyridazin-4-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 24857906) is N-[(3Z)-3-[3-hydroxy-2-(3-methylbutyl)-5-oxo-6-thiophen-2-yl-3H-pyridazin-4-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[(3Z)-3-[3-hydroxy-2-(3-methylbutyl)-5-oxo-6-thiophen-2-yl-3H-pyridazin-4-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[(3Z)-3-[3-hydroxy-2-(3-methylbutyl)-5-oxo-6-thiophen-2-yl-3H-pyridazin-4-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CC(C)CCN1N=C(c2cccs2)C(=O)/C(=C2/Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1O.
What is the InChIKey of N-[(3Z)-3-[3-hydroxy-2-(3-methylbutyl)-5-oxo-6-thiophen-2-yl-3H-pyridazin-4-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is PFQATZAYNBJNIR-LVZFUZTISA-N. The full InChI is InChI=1S/C21H25N5O6S3/c1-12(2)8-9-26-21(28)17(19(27)18(23-26)15-5-4-10-33-15)20-22-14-7-6-13(24-34(3,29)30)11-16(14)35(31,32)25-20/h4-7,10-12,21-22,24-25,28H,8-9H2,1-3H3/b20-17+.
What are the key properties of N-[(3Z)-3-[3-hydroxy-2-(3-methylbutyl)-5-oxo-6-thiophen-2-yl-3H-pyridazin-4-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
N-[(3Z)-3-[3-hydroxy-2-(3-methylbutyl)-5-oxo-6-thiophen-2-yl-3H-pyridazin-4-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 539.66 g/mol, XLogP of 1.69, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-[3-hydroxy-2-(3-methylbutyl)-5-oxo-6-thiophen-2-yl-3H-pyridazin-4-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 24857906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).