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

C26H27FN4O6S3 — CID 90866744

IUPACN-[[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
SMILESO=C1C(C2=NS(=O)(=O)c3c(CNS(=O)(=O)C4CC4)csc3N2)C(=O)N(Cc2ccc(F)cc2)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C26H27FN4O6S3/c27-17-5-1-13(2-6-17)11-31-21-15-4-3-14(9-15)19(21)22(32)20(26(31)33)24-29-25-23(40(36,37)30-24)16(12-38-25)10-28-39(34,35)18-7-8-18/h1-2,5-6,12,14-15,18-21,28H,3-4,7-11H2,(H,29,30)/t14-,15+,19+,20?,21-/m0/s1
InChIKeyGBHHTTDJUOLROJ-OMMXQNFUSA-N
MW606.72 g/mol
LogP2.62
Rot. Bonds7

About 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

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 (PubChem CID 90866744) has the molecular formula C26H27FN4O6S3 and a molecular weight of 606.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID90866744
Molecular FormulaC26H27FN4O6S3
Molecular Weight606.72 g/mol
Exact Mass606.11
IUPAC NameN-[[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
SMILESO=C1C(C2=NS(=O)(=O)c3c(CNS(=O)(=O)C4CC4)csc3N2)C(=O)N(Cc2ccc(F)cc2)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C26H27FN4O6S3/c27-17-5-1-13(2-6-17)11-31-21-15-4-3-14(9-15)19(21)22(32)20(26(31)33)24-29-25-23(40(36,37)30-24)16(12-38-25)10-28-39(34,35)18-7-8-18/h1-2,5-6,12,14-15,18-21,28H,3-4,7-11H2,(H,29,30)/t14-,15+,19+,20?,21-/m0/s1
InChIKeyGBHHTTDJUOLROJ-OMMXQNFUSA-N
XLogP2.62
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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-[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
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-[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-[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
(1R,2S,7R,8S)-5-(1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 91065424
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-[(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-1λ6,2,4-benzothiadiazin-7-yl]pyridine-3-sulfonamide
CID 90750511
(1R,2S,7R,8S)-5-(7-azido-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 136609252
N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91397878

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C(C2=NS(=O)(=O)c3c(CNS(=O)(=O)C4CC4)csc3N2)C(=O)N(Cc2ccc(F)cc2)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is GBHHTTDJUOLROJ-OMMXQNFUSA-N. The full InChI is InChI=1S/C26H27FN4O6S3/c27-17-5-1-13(2-6-17)11-31-21-15-4-3-14(9-15)19(21)22(32)20(26(31)33)24-29-25-23(40(36,37)30-24)16(12-38-25)10-28-39(34,35)18-7-8-18/h1-2,5-6,12,14-15,18-21,28H,3-4,7-11H2,(H,29,30)/t14-,15+,19+,20?,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 606.72 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90866744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).