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

C26H27FN4O5S2 — CID 91397878

IUPACN-[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
SMILESC=S1(=O)N=C(C2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C2=O)Nc2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C26H27FN4O5S2/c1-37(34)20-12-18(29-38(2,35)36)9-10-19(20)28-25(30-37)22-24(32)21-15-5-6-16(11-15)23(21)31(26(22)33)13-14-3-7-17(27)8-4-14/h3-4,7-10,12,15-16,21-23,29H,1,5-6,11,13H2,2H3,(H,28,30,34)/t15-,16+,21+,22?,23-,37?/m0/s1
InChIKeyXGXVMEGUULZOSD-OISOVIMSSA-N
MW558.66 g/mol
LogP2.65
Rot. Bonds5

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-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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 (PubChem CID 91397878) has the molecular formula C26H27FN4O5S2 and a molecular weight of 558.66 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-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

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-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID91397878
Molecular FormulaC26H27FN4O5S2
Molecular Weight558.66 g/mol
Exact Mass558.14
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-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESC=S1(=O)N=C(C2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C2=O)Nc2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C26H27FN4O5S2/c1-37(34)20-12-18(29-38(2,35)36)9-10-19(20)28-25(30-37)22-24(32)21-15-5-6-16(11-15)23(21)31(26(22)33)13-14-3-7-17(27)8-4-14/h3-4,7-10,12,15-16,21-23,29H,1,5-6,11,13H2,2H3,(H,28,30,34)/t15-,16+,21+,22?,23-,37?/m0/s1
InChIKeyXGXVMEGUULZOSD-OISOVIMSSA-N
XLogP2.65
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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
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-(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-[(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,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
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]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]pyridine-3-sulfonamide
CID 90750511
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
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-[(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

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-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
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-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 91397878) 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-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.
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-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
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-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is C=S1(=O)N=C(C2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C2=O)Nc2ccc(NS(C)(=O)=O)cc21.
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-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is XGXVMEGUULZOSD-OISOVIMSSA-N. The full InChI is InChI=1S/C26H27FN4O5S2/c1-37(34)20-12-18(29-38(2,35)36)9-10-19(20)28-25(30-37)22-24(32)21-15-5-6-16(11-15)23(21)31(26(22)33)13-14-3-7-17(27)8-4-14/h3-4,7-10,12,15-16,21-23,29H,1,5-6,11,13H2,2H3,(H,28,30,34)/t15-,16+,21+,22?,23-,37?/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-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
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 has a molecular weight of 558.66 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 91397878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).