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

C26H26F2N4O6S2 — CID 123593023

IUPACN-[3-[(1R,7R,8S)-3-[(3,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide
SMILESCN(c1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3C([C@@H]4CC[C@H]3C4)N(Cc3ccc(F)c(F)c3)C1=O)N2)S(C)(=O)=O
InChIInChI=1S/C26H26F2N4O6S2/c1-31(39(2,35)36)16-6-8-19-20(11-16)40(37,38)30-25(29-19)22-24(33)21-14-4-5-15(10-14)23(21)32(26(22)34)12-13-3-7-17(27)18(28)9-13/h3,6-9,11,14-15,21-23H,4-5,10,12H2,1-2H3,(H,29,30)/t14-,15+,21+,22?,23?/m0/s1
InChIKeyJJHFALCPCMDADS-DKAMXWDCSA-N
MW592.65 g/mol
LogP2.52
Rot. Bonds5

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

N-[3-[(1R,7R,8S)-3-[(3,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide (PubChem CID 123593023) has the molecular formula C26H26F2N4O6S2 and a molecular weight of 592.65 g/mol. Its IUPAC name is N-[3-[(1R,7R,8S)-3-[(3,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,7R,8S)-3-[(3,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide
PubChem CID123593023
Molecular FormulaC26H26F2N4O6S2
Molecular Weight592.65 g/mol
Exact Mass592.13
IUPAC NameN-[3-[(1R,7R,8S)-3-[(3,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide
SMILESCN(c1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3C([C@@H]4CC[C@H]3C4)N(Cc3ccc(F)c(F)c3)C1=O)N2)S(C)(=O)=O
InChIInChI=1S/C26H26F2N4O6S2/c1-31(39(2,35)36)16-6-8-19-20(11-16)40(37,38)30-25(29-19)22-24(33)21-14-4-5-15(10-14)23(21)32(26(22)34)12-13-3-7-17(27)18(28)9-13/h3,6-9,11,14-15,21-23H,4-5,10,12H2,1-2H3,(H,29,30)/t14-,15+,21+,22?,23?/m0/s1
InChIKeyJJHFALCPCMDADS-DKAMXWDCSA-N
XLogP2.52
TPSA133.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

N-[3-[(1R,2S,7R,8S)-3-[(3,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide
CID 91439328
N-[3-[(1S,2S,7R,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide
CID 135959779
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-[(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
(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
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)-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-[(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-(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
CID 145490755
CID 145490755
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,7R,8S)-3-[(3,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[(1R,7R,8S)-3-[(3,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide (CID 123593023) is N-[3-[(1R,7R,8S)-3-[(3,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[(1R,7R,8S)-3-[(3,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[(1R,7R,8S)-3-[(3,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide is CN(c1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3C([C@@H]4CC[C@H]3C4)N(Cc3ccc(F)c(F)c3)C1=O)N2)S(C)(=O)=O.
What is the InChIKey of N-[3-[(1R,7R,8S)-3-[(3,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide?
The InChIKey is JJHFALCPCMDADS-DKAMXWDCSA-N. The full InChI is InChI=1S/C26H26F2N4O6S2/c1-31(39(2,35)36)16-6-8-19-20(11-16)40(37,38)30-25(29-19)22-24(33)21-14-4-5-15(10-14)23(21)32(26(22)34)12-13-3-7-17(27)18(28)9-13/h3,6-9,11,14-15,21-23H,4-5,10,12H2,1-2H3,(H,29,30)/t14-,15+,21+,22?,23?/m0/s1.
What are the key properties of N-[3-[(1R,7R,8S)-3-[(3,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide?
N-[3-[(1R,7R,8S)-3-[(3,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide has a molecular weight of 592.65 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,7R,8S)-3-[(3,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 123593023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).