N-[[3-[3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undec-9-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide

C24H23FN4O6S3 — CID 91378730

IUPACN-[[3-[3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undec-9-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1C(=O)C3C4C=CC(C4)C3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C24H23FN4O6S3/c1-37(32,33)26-9-15-11-36-23-21(15)38(34,35)28-22(27-23)18-20(30)17-13-4-5-14(8-13)19(17)29(24(18)31)10-12-2-6-16(25)7-3-12/h2-7,11,13-14,17-19,26H,8-10H2,1H3,(H,27,28)
InChIKeyDVJVDMMKGVBVIS-UHFFFAOYSA-N
MW578.67 g/mol
LogP1.87
Rot. Bonds6

About N-[[3-[3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undec-9-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide

N-[[3-[3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undec-9-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide (PubChem CID 91378730) has the molecular formula C24H23FN4O6S3 and a molecular weight of 578.67 g/mol. Its IUPAC name is N-[[3-[3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undec-9-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undec-9-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
PubChem CID91378730
Molecular FormulaC24H23FN4O6S3
Molecular Weight578.67 g/mol
Exact Mass578.08
IUPAC NameN-[[3-[3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undec-9-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1C(=O)C3C4C=CC(C4)C3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C24H23FN4O6S3/c1-37(32,33)26-9-15-11-36-23-21(15)38(34,35)28-22(27-23)18-20(30)17-13-4-5-14(8-13)19(17)29(24(18)31)10-12-2-6-16(25)7-3-12/h2-7,11,13-14,17-19,26H,8-10H2,1H3,(H,27,28)
InChIKeyDVJVDMMKGVBVIS-UHFFFAOYSA-N
XLogP1.87
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[3-[3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undec-9-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 91281775
N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 91252015
N-[[3-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 90962918
N-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]cyclopropanesulfonamide
CID 90866744
N-[[3-[(1S,2S,7R,8R)-3-[(2-chloro-4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 90851318
N-[[3-[1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 90954569
N-[[3-[6-cyclopentyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 90907181
N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 135936745
N-[[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 135936710
(1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 91171588
N-[[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2-propyl-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 135936702
N-[[3-[(2S,3R)-3-[1-(6-bicyclo[3.1.0]hex-2-enyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 136612650

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undec-9-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undec-9-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide (CID 91378730) is N-[[3-[3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undec-9-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undec-9-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undec-9-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1C(=O)C3C4C=CC(C4)C3N(Cc3ccc(F)cc3)C1=O)N2.
What is the InChIKey of N-[[3-[3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undec-9-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The InChIKey is DVJVDMMKGVBVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O6S3/c1-37(32,33)26-9-15-11-36-23-21(15)38(34,35)28-22(27-23)18-20(30)17-13-4-5-14(8-13)19(17)29(24(18)31)10-12-2-6-16(25)7-3-12/h2-7,11,13-14,17-19,26H,8-10H2,1H3,(H,27,28).
What are the key properties of N-[[3-[3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undec-9-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
N-[[3-[3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undec-9-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide has a molecular weight of 578.67 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undec-9-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is sourced from PubChem (CID 91378730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).