N-[3-[(1S,2S,7R,8R)-4,6-dioxo-3-[[1-(trifluoromethyl)cyclopropyl]methyl]-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C23H25F3N4O6S2 — CID 91054574

IUPACN-[3-[(1S,2S,7R,8R)-4,6-dioxo-3-[[1-(trifluoromethyl)cyclopropyl]methyl]-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(CC3(C(F)(F)F)CC3)C1=O)N2
InChIInChI=1S/C23H25F3N4O6S2/c1-37(33,34)28-13-4-5-14-15(9-13)38(35,36)29-20(27-14)17-19(31)16-11-2-3-12(8-11)18(16)30(21(17)32)10-22(6-7-22)23(24,25)26/h4-5,9,11-12,16-18,28H,2-3,6-8,10H2,1H3,(H,27,29)/t11-,12+,16-,17?,18+/m1/s1
InChIKeyIBUPZIAMVOBYPC-SISYONGVSA-N
MW574.60 g/mol
LogP2.36
Rot. Bonds5

About N-[3-[(1S,2S,7R,8R)-4,6-dioxo-3-[[1-(trifluoromethyl)cyclopropyl]methyl]-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[(1S,2S,7R,8R)-4,6-dioxo-3-[[1-(trifluoromethyl)cyclopropyl]methyl]-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 91054574) has the molecular formula C23H25F3N4O6S2 and a molecular weight of 574.60 g/mol. Its IUPAC name is N-[3-[(1S,2S,7R,8R)-4,6-dioxo-3-[[1-(trifluoromethyl)cyclopropyl]methyl]-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1S,2S,7R,8R)-4,6-dioxo-3-[[1-(trifluoromethyl)cyclopropyl]methyl]-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID91054574
Molecular FormulaC23H25F3N4O6S2
Molecular Weight574.60 g/mol
Exact Mass574.12
IUPAC NameN-[3-[(1S,2S,7R,8R)-4,6-dioxo-3-[[1-(trifluoromethyl)cyclopropyl]methyl]-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(CC3(C(F)(F)F)CC3)C1=O)N2
InChIInChI=1S/C23H25F3N4O6S2/c1-37(33,34)28-13-4-5-14-15(9-13)38(35,36)29-20(27-14)17-19(31)16-11-2-3-12(8-11)18(16)30(21(17)32)10-22(6-7-22)23(24,25)26/h4-5,9,11-12,16-18,28H,2-3,6-8,10H2,1H3,(H,27,29)/t11-,12+,16-,17?,18+/m1/s1
InChIKeyIBUPZIAMVOBYPC-SISYONGVSA-N
XLogP2.36
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.60
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[(1S,2S,7R,8R)-4,6-dioxo-3-[[1-(trifluoromethyl)cyclopropyl]methyl]-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide with MolForge

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Related Compounds

N-[3-[3-[(2-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91399886
N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90794313
N-[3-[(1R,2S,7R,8S)-3-[(2-chloro-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]methanesulfonamide
CID 90811711
N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91291443
N-[3-[3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90801901
N-[3-[(2S,7R)-3-[(2,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91088811
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
N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91461345
N-[3-[(2S,7R)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatetracyclo[6.3.2.02,7.09,11]tridecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90823057
N-[3-[(4aR,7aS)-1-(3,3-dimethylbutyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91170229
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
N-[3-[(1R,10S)-11-[(4-fluorophenyl)methyl]-12,14-dioxo-11-azahexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradecan-13-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 71470375

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,2S,7R,8R)-4,6-dioxo-3-[[1-(trifluoromethyl)cyclopropyl]methyl]-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[(1S,2S,7R,8R)-4,6-dioxo-3-[[1-(trifluoromethyl)cyclopropyl]methyl]-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 91054574) is N-[3-[(1S,2S,7R,8R)-4,6-dioxo-3-[[1-(trifluoromethyl)cyclopropyl]methyl]-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1S,2S,7R,8R)-4,6-dioxo-3-[[1-(trifluoromethyl)cyclopropyl]methyl]-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[(1S,2S,7R,8R)-4,6-dioxo-3-[[1-(trifluoromethyl)cyclopropyl]methyl]-3-azatricyclo[6.2.1.02,7]undecan-5-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)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(CC3(C(F)(F)F)CC3)C1=O)N2.
What is the InChIKey of N-[3-[(1S,2S,7R,8R)-4,6-dioxo-3-[[1-(trifluoromethyl)cyclopropyl]methyl]-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is IBUPZIAMVOBYPC-SISYONGVSA-N. The full InChI is InChI=1S/C23H25F3N4O6S2/c1-37(33,34)28-13-4-5-14-15(9-13)38(35,36)29-20(27-14)17-19(31)16-11-2-3-12(8-11)18(16)30(21(17)32)10-22(6-7-22)23(24,25)26/h4-5,9,11-12,16-18,28H,2-3,6-8,10H2,1H3,(H,27,29)/t11-,12+,16-,17?,18+/m1/s1.
What are the key properties of N-[3-[(1S,2S,7R,8R)-4,6-dioxo-3-[[1-(trifluoromethyl)cyclopropyl]methyl]-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
N-[3-[(1S,2S,7R,8R)-4,6-dioxo-3-[[1-(trifluoromethyl)cyclopropyl]methyl]-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 574.60 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,2S,7R,8R)-4,6-dioxo-3-[[1-(trifluoromethyl)cyclopropyl]methyl]-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 91054574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).