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

C22H22FN5O6S2 — CID 91318589

IUPACN-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7-tetrahydropyrrolo[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)C3CCCN3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C22H22FN5O6S2/c1-35(31,32)25-15-8-9-16-18(11-15)36(33,34)26-21(24-16)19-20(29)17-3-2-10-27(17)28(22(19)30)12-13-4-6-14(23)7-5-13/h4-9,11,17,19,25H,2-3,10,12H2,1H3,(H,24,26)
InChIKeyPZZVTAWJRAJCPD-UHFFFAOYSA-N
MW535.58 g/mol
LogP1.32
Rot. Bonds5

About N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7-tetrahydropyrrolo[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-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 91318589) has the molecular formula C22H22FN5O6S2 and a molecular weight of 535.58 g/mol. Its IUPAC name is N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7-tetrahydropyrrolo[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-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID91318589
Molecular FormulaC22H22FN5O6S2
Molecular Weight535.58 g/mol
Exact Mass535.10
IUPAC NameN-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7-tetrahydropyrrolo[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)C3CCCN3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C22H22FN5O6S2/c1-35(31,32)25-15-8-9-16-18(11-15)36(33,34)26-21(24-16)19-20(29)17-3-2-10-27(17)28(22(19)30)12-13-4-6-14(23)7-5-13/h4-9,11,17,19,25H,2-3,10,12H2,1H3,(H,24,26)
InChIKeyPZZVTAWJRAJCPD-UHFFFAOYSA-N
XLogP1.32
TPSA145.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 51.32
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-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide with MolForge

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Related Compounds

5,6-Dihydro-1H-pyridin-2-one, 4ag
CID 90773389
5,6-Dihydro-1H-pyridin-2-one, 4ap
CID 90830036
5,6-Dihydro-1H-pyridin-2-one, 4al
CID 90867938
5,6-Dihydro-1H-pyridin-2-one, 4af
CID 90914537
5,6-Dihydro-1H-pyridin-2-one, 4ao
CID 90925368
5,6-Dihydro-1H-pyridin-2-one, 4f
CID 90929606
hexahydro-1H-pyrido[1,2-b]pyridazin-2-one, 4g
CID 90967872
5,6-Dihydro-1H-pyridin-2-one, 4d
CID 91109222
5,6-Dihydro-1H-pyridin-2-one, 4w
CID 91218718
5,6-Dihydro-1H-pyridin-2-one, 4ad
CID 91254840
5,6-Dihydro-1H-pyridin-2-one, 4g
CID 91322176
5,6-Dihydro-1H-pyridin-2-one, 4ak
CID 91556322

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7-tetrahydropyrrolo[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-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 91318589) is N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7-tetrahydropyrrolo[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-4a,5,6,7-tetrahydropyrrolo[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-4a,5,6,7-tetrahydropyrrolo[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)C3CCCN3N(Cc3ccc(F)cc3)C1=O)N2.
What is the InChIKey of N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is PZZVTAWJRAJCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O6S2/c1-35(31,32)25-15-8-9-16-18(11-15)36(33,34)26-21(24-16)19-20(29)17-3-2-10-27(17)28(22(19)30)12-13-4-6-14(23)7-5-13/h4-9,11,17,19,25H,2-3,10,12H2,1H3,(H,24,26).
What are the key properties of N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7-tetrahydropyrrolo[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-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 535.58 g/mol, XLogP of 1.32, 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-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 91318589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).