N-[3-[(4aR,8aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C24H25FN4O6S2 — CID 90914537

IUPACN-[3-[(4aR,8aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinolin-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)[C@@H]3CCCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C24H25FN4O6S2/c1-36(32,33)27-16-10-11-18-20(12-16)37(34,35)28-23(26-18)21-22(30)17-4-2-3-5-19(17)29(24(21)31)13-14-6-8-15(25)9-7-14/h6-12,17,19,21,27H,2-5,13H2,1H3,(H,26,28)/t17-,19+,21?/m1/s1
InChIKeyGPSMZISPBDHPAR-VCPDFFEISA-N
MW548.62 g/mol
LogP2.50
Rot. Bonds5

About N-[3-[(4aR,8aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[(4aR,8aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 90914537) has the molecular formula C24H25FN4O6S2 and a molecular weight of 548.62 g/mol. Its IUPAC name is N-[3-[(4aR,8aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4aR,8aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID90914537
Molecular FormulaC24H25FN4O6S2
Molecular Weight548.62 g/mol
Exact Mass548.12
IUPAC NameN-[3-[(4aR,8aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinolin-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)[C@@H]3CCCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C24H25FN4O6S2/c1-36(32,33)27-16-10-11-18-20(12-16)37(34,35)28-23(26-18)21-22(30)17-4-2-3-5-19(17)29(24(21)31)13-14-6-8-15(25)9-7-14/h6-12,17,19,21,27H,2-5,13H2,1H3,(H,26,28)/t17-,19+,21?/m1/s1
InChIKeyGPSMZISPBDHPAR-VCPDFFEISA-N
XLogP2.50
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[(4aR,8aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-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-[(4aR,8aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[(4aR,8aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 90914537) is N-[3-[(4aR,8aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[(4aR,8aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[(4aR,8aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinolin-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)[C@@H]3CCCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2.
What is the InChIKey of N-[3-[(4aR,8aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is GPSMZISPBDHPAR-VCPDFFEISA-N. The full InChI is InChI=1S/C24H25FN4O6S2/c1-36(32,33)27-16-10-11-18-20(12-16)37(34,35)28-23(26-18)21-22(30)17-4-2-3-5-19(17)29(24(21)31)13-14-6-8-15(25)9-7-14/h6-12,17,19,21,27H,2-5,13H2,1H3,(H,26,28)/t17-,19+,21?/m1/s1.
What are the key properties of N-[3-[(4aR,8aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
N-[3-[(4aR,8aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 548.62 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,8aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 90914537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).