N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C26H29FN4O6S2 — CID 91322176

IUPACN-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-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)C3CCCCCCC3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C26H29FN4O6S2/c1-38(34,35)29-18-12-13-20-22(14-18)39(36,37)30-25(28-20)23-24(32)19-6-4-2-3-5-7-21(19)31(26(23)33)15-16-8-10-17(27)11-9-16/h8-14,19,21,23,29H,2-7,15H2,1H3,(H,28,30)
InChIKeyJFSHEWWTWNTZAT-UHFFFAOYSA-N
MW576.67 g/mol
LogP3.28
Rot. Bonds5

About N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 91322176) has the molecular formula C26H29FN4O6S2 and a molecular weight of 576.67 g/mol. Its IUPAC name is N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-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,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID91322176
Molecular FormulaC26H29FN4O6S2
Molecular Weight576.67 g/mol
Exact Mass576.15
IUPAC NameN-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-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)C3CCCCCCC3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C26H29FN4O6S2/c1-38(34,35)29-18-12-13-20-22(14-18)39(36,37)30-25(28-20)23-24(32)19-6-4-2-3-5-7-21(19)31(26(23)33)15-16-8-10-17(27)11-9-16/h8-14,19,21,23,29H,2-7,15H2,1H3,(H,28,30)
InChIKeyJFSHEWWTWNTZAT-UHFFFAOYSA-N
XLogP3.28
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.67
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-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-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-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,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 91322176) is N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-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,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-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,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-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)C3CCCCCCC3N(Cc3ccc(F)cc3)C1=O)N2.
What is the InChIKey of N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is JFSHEWWTWNTZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O6S2/c1-38(34,35)29-18-12-13-20-22(14-18)39(36,37)30-25(28-20)23-24(32)19-6-4-2-3-5-7-21(19)31(26(23)33)15-16-8-10-17(27)11-9-16/h8-14,19,21,23,29H,2-7,15H2,1H3,(H,28,30).
What are the key properties of N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 576.67 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 91322176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).