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

C23H27FN4O6S3 — CID 90954569

IUPACN-[[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
SMILESCC(C)CC1CC(=O)C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)csc3N2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C23H27FN4O6S3/c1-13(2)8-17-9-18(29)19(23(30)28(17)11-14-4-6-16(24)7-5-14)21-26-22-20(37(33,34)27-21)15(12-35-22)10-25-36(3,31)32/h4-7,12-13,17,19,25H,8-11H2,1-3H3,(H,26,27)
InChIKeyAJQNPTWRLZUDJH-UHFFFAOYSA-N
MW570.69 g/mol
LogP2.48
Rot. Bonds8

About 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

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 (PubChem CID 90954569) has the molecular formula C23H27FN4O6S3 and a molecular weight of 570.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID90954569
Molecular FormulaC23H27FN4O6S3
Molecular Weight570.69 g/mol
Exact Mass570.11
IUPAC NameN-[[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
SMILESCC(C)CC1CC(=O)C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)csc3N2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C23H27FN4O6S3/c1-13(2)8-17-9-18(29)19(23(30)28(17)11-14-4-6-16(24)7-5-14)21-26-22-20(37(33,34)27-21)15(12-35-22)10-25-36(3,31)32/h4-7,12-13,17,19,25H,8-11H2,1-3H3,(H,26,27)
InChIKeyAJQNPTWRLZUDJH-UHFFFAOYSA-N
XLogP2.48
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC1CC(=O)C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)csc3N2)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is AJQNPTWRLZUDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O6S3/c1-13(2)8-17-9-18(29)19(23(30)28(17)11-14-4-6-16(24)7-5-14)21-26-22-20(37(33,34)27-21)15(12-35-22)10-25-36(3,31)32/h4-7,12-13,17,19,25H,8-11H2,1-3H3,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 570.69 g/mol, XLogP of 2.48, 8 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]-6-(2-methylpropyl)-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is sourced from PubChem (CID 90954569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).