N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C23H24FN5O6S2 — CID 90967872

IUPACN-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)C3CCCCN3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C23H24FN5O6S2/c1-36(32,33)26-16-9-10-17-19(12-16)37(34,35)27-22(25-17)20-21(30)18-4-2-3-11-28(18)29(23(20)31)13-14-5-7-15(24)8-6-14/h5-10,12,18,20,26H,2-4,11,13H2,1H3,(H,25,27)
InChIKeyLSILPWQVMRRJDN-UHFFFAOYSA-N
MW549.61 g/mol
LogP1.71
Rot. Bonds5

About N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 90967872) has the molecular formula C23H24FN5O6S2 and a molecular weight of 549.61 g/mol. Its IUPAC name is N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID90967872
Molecular FormulaC23H24FN5O6S2
Molecular Weight549.61 g/mol
Exact Mass549.12
IUPAC NameN-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)C3CCCCN3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C23H24FN5O6S2/c1-36(32,33)26-16-9-10-17-19(12-16)37(34,35)27-22(25-17)20-21(30)18-4-2-3-11-28(18)29(23(20)31)13-14-5-7-15(24)8-6-14/h5-10,12,18,20,26H,2-4,11,13H2,1H3,(H,25,27)
InChIKeyLSILPWQVMRRJDN-UHFFFAOYSA-N
XLogP1.71
TPSA145.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 90967872) is N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)C3CCCCN3N(Cc3ccc(F)cc3)C1=O)N2.
What is the InChIKey of N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is LSILPWQVMRRJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O6S2/c1-36(32,33)26-16-9-10-17-19(12-16)37(34,35)27-22(25-17)20-21(30)18-4-2-3-11-28(18)29(23(20)31)13-14-5-7-15(24)8-6-14/h5-10,12,18,20,26H,2-4,11,13H2,1H3,(H,25,27).
What are the key properties of N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 549.61 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 90967872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).