N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide

C23H22F3N3O3S — CID 98337367

IUPACN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
SMILESO=C(NC[C@@H]1C[C@H]2C=C[C@H]1C2)c1ccc([C@@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C23H22F3N3O3S/c24-23(25,26)18-7-8-20-19(11-18)28-21(29-33(20,31)32)14-3-5-15(6-4-14)22(30)27-12-17-10-13-1-2-16(17)9-13/h1-8,11,13,16-17,21,28-29H,9-10,12H2,(H,27,30)/t13-,16-,17-,21+/m0/s1
InChIKeyBFCWRZQONVZLHN-YCFGMDTISA-N
MW477.51 g/mol
LogP4.05
Rot. Bonds4

About N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide (PubChem CID 98337367) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide.

Molecular Properties

Compound NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
PubChem CID98337367
Molecular FormulaC23H22F3N3O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
SMILESO=C(NC[C@@H]1C[C@H]2C=C[C@H]1C2)c1ccc([C@@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C23H22F3N3O3S/c24-23(25,26)18-7-8-20-19(11-18)28-21(29-33(20,31)32)14-3-5-15(6-4-14)22(30)27-12-17-10-13-1-2-16(17)9-13/h1-8,11,13,16-17,21,28-29H,9-10,12H2,(H,27,30)/t13-,16-,17-,21+/m0/s1
InChIKeyBFCWRZQONVZLHN-YCFGMDTISA-N
XLogP4.05
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide with MolForge

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Related Compounds

4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46355323
N-butyl-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
CID 92876216
azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone
CID 92876245
propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 92867852
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide
CID 98819419
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide
CID 99794880
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide
CID 99731800
N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide
CID 99731798
4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-N-(2-methoxyethyl)benzamide
CID 46355362
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 120946998
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-chlorobenzamide
CID 3931382
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide
CID 98886141

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
The IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide (CID 98337367) is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide.
What is the SMILES notation for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
The canonical SMILES for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide is O=C(NC[C@@H]1C[C@H]2C=C[C@H]1C2)c1ccc([C@@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1.
What is the InChIKey of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
The InChIKey is BFCWRZQONVZLHN-YCFGMDTISA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c24-23(25,26)18-7-8-20-19(11-18)28-21(29-33(20,31)32)14-3-5-15(6-4-14)22(30)27-12-17-10-13-1-2-16(17)9-13/h1-8,11,13,16-17,21,28-29H,9-10,12H2,(H,27,30)/t13-,16-,17-,21+/m0/s1.
What are the key properties of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide has a molecular weight of 477.51 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide is sourced from PubChem (CID 98337367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).