N-[[3-[(1S,2S,7R,8R)-3-[(3,4-difluorophenyl)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

C24H24F2N4O6S3 — CID 90721488

IUPACN-[[3-[(1S,2S,7R,8R)-3-[(3,4-difluorophenyl)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
SMILESCS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccc(F)c(F)c3)C1=O)N2
InChIInChI=1S/C24H24F2N4O6S3/c1-38(33,34)27-8-14-10-37-23-21(14)39(35,36)29-22(28-23)18-20(31)17-12-3-4-13(7-12)19(17)30(24(18)32)9-11-2-5-15(25)16(26)6-11/h2,5-6,10,12-13,17-19,27H,3-4,7-9H2,1H3,(H,28,29)/t12-,13+,17-,18?,19+/m1/s1
InChIKeyQLMBRKPPYQEGDL-MEMQZKAHSA-N
MW598.68 g/mol
LogP2.23
Rot. Bonds6

About N-[[3-[(1S,2S,7R,8R)-3-[(3,4-difluorophenyl)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

N-[[3-[(1S,2S,7R,8R)-3-[(3,4-difluorophenyl)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 (PubChem CID 90721488) has the molecular formula C24H24F2N4O6S3 and a molecular weight of 598.68 g/mol. Its IUPAC name is N-[[3-[(1S,2S,7R,8R)-3-[(3,4-difluorophenyl)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.

Molecular Properties

Compound NameN-[[3-[(1S,2S,7R,8R)-3-[(3,4-difluorophenyl)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
PubChem CID90721488
Molecular FormulaC24H24F2N4O6S3
Molecular Weight598.68 g/mol
Exact Mass598.08
IUPAC NameN-[[3-[(1S,2S,7R,8R)-3-[(3,4-difluorophenyl)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
SMILESCS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccc(F)c(F)c3)C1=O)N2
InChIInChI=1S/C24H24F2N4O6S3/c1-38(33,34)27-8-14-10-37-23-21(14)39(35,36)29-22(28-23)18-20(31)17-12-3-4-13(7-12)19(17)30(24(18)32)9-11-2-5-15(25)16(26)6-11/h2,5-6,10,12-13,17-19,27H,3-4,7-9H2,1H3,(H,28,29)/t12-,13+,17-,18?,19+/m1/s1
InChIKeyQLMBRKPPYQEGDL-MEMQZKAHSA-N
XLogP2.23
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.68
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[3-[(1S,2S,7R,8R)-3-[(3,4-difluorophenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(1S,2S,7R,8R)-3-[(3,4-difluorophenyl)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?
The IUPAC name of N-[[3-[(1S,2S,7R,8R)-3-[(3,4-difluorophenyl)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 90721488) is N-[[3-[(1S,2S,7R,8R)-3-[(3,4-difluorophenyl)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.
What is the SMILES notation for N-[[3-[(1S,2S,7R,8R)-3-[(3,4-difluorophenyl)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?
The canonical SMILES for N-[[3-[(1S,2S,7R,8R)-3-[(3,4-difluorophenyl)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 is CS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccc(F)c(F)c3)C1=O)N2.
What is the InChIKey of N-[[3-[(1S,2S,7R,8R)-3-[(3,4-difluorophenyl)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?
The InChIKey is QLMBRKPPYQEGDL-MEMQZKAHSA-N. The full InChI is InChI=1S/C24H24F2N4O6S3/c1-38(33,34)27-8-14-10-37-23-21(14)39(35,36)29-22(28-23)18-20(31)17-12-3-4-13(7-12)19(17)30(24(18)32)9-11-2-5-15(25)16(26)6-11/h2,5-6,10,12-13,17-19,27H,3-4,7-9H2,1H3,(H,28,29)/t12-,13+,17-,18?,19+/m1/s1.
What are the key properties of N-[[3-[(1S,2S,7R,8R)-3-[(3,4-difluorophenyl)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?
N-[[3-[(1S,2S,7R,8R)-3-[(3,4-difluorophenyl)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 has a molecular weight of 598.68 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(1S,2S,7R,8R)-3-[(3,4-difluorophenyl)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 is sourced from PubChem (CID 90721488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).