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

C27H29FN4O6S2 — CID 135959779

IUPACN-[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
SMILESCc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(N(C)S(C)(=O)=O)ccc4N3)=C(O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)ccc1F
InChIInChI=1S/C27H29FN4O6S2/c1-14-10-15(4-8-19(14)28)13-32-24-17-6-5-16(11-17)22(24)25(33)23(27(32)34)26-29-20-9-7-18(31(2)39(3,35)36)12-21(20)40(37,38)30-26/h4,7-10,12,16-17,22,24,33H,5-6,11,13H2,1-3H3,(H,29,30)/t16-,17-,22+,24-/m0/s1
InChIKeyXYMQJVGRZVSDPC-APWLEZBQSA-N
MW588.68 g/mol
LogP3.31
Rot. Bonds5

About 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

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 (PubChem CID 135959779) has the molecular formula C27H29FN4O6S2 and a molecular weight of 588.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID135959779
Molecular FormulaC27H29FN4O6S2
Molecular Weight588.68 g/mol
Exact Mass588.15
IUPAC NameN-[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
SMILESCc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(N(C)S(C)(=O)=O)ccc4N3)=C(O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)ccc1F
InChIInChI=1S/C27H29FN4O6S2/c1-14-10-15(4-8-19(14)28)13-32-24-17-6-5-16(11-17)22(24)25(33)23(27(32)34)26-29-20-9-7-18(31(2)39(3,35)36)12-21(20)40(37,38)30-26/h4,7-10,12,16-17,22,24,33H,5-6,11,13H2,1-3H3,(H,29,30)/t16-,17-,22+,24-/m0/s1
InChIKeyXYMQJVGRZVSDPC-APWLEZBQSA-N
XLogP3.31
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.68
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(N(C)S(C)(=O)=O)ccc4N3)=C(O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)ccc1F.
What is the InChIKey of 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?
The InChIKey is XYMQJVGRZVSDPC-APWLEZBQSA-N. The full InChI is InChI=1S/C27H29FN4O6S2/c1-14-10-15(4-8-19(14)28)13-32-24-17-6-5-16(11-17)22(24)25(33)23(27(32)34)26-29-20-9-7-18(31(2)39(3,35)36)12-21(20)40(37,38)30-26/h4,7-10,12,16-17,22,24,33H,5-6,11,13H2,1-3H3,(H,29,30)/t16-,17-,22+,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 588.68 g/mol, XLogP of 3.31, 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,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 is sourced from PubChem (CID 135959779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).