N-(2,6-dimethylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide

C22H21N3O3S — CID 92876196

IUPACN-(2,6-dimethylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C22H21N3O3S/c1-14-6-5-7-15(2)20(14)24-22(26)17-12-10-16(11-13-17)21-23-18-8-3-4-9-19(18)29(27,28)25-21/h3-13,21,23,25H,1-2H3,(H,24,26)/t21-/m1/s1
InChIKeyQHIDLTXNFSZZRV-OAQYLSRUSA-N
MW407.50 g/mol
LogP3.96
Rot. Bonds3

About N-(2,6-dimethylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide

N-(2,6-dimethylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide (PubChem CID 92876196) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
PubChem CID92876196
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-(2,6-dimethylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C22H21N3O3S/c1-14-6-5-7-15(2)20(14)24-22(26)17-12-10-16(11-13-17)21-23-18-8-3-4-9-19(18)29(27,28)25-21/h3-13,21,23,25H,1-2H3,(H,24,26)/t21-/m1/s1
InChIKeyQHIDLTXNFSZZRV-OAQYLSRUSA-N
XLogP3.96
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4-methylphenyl)-4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzamide
CID 46369447
4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-ethylphenyl)benzamide
CID 92876151
ethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 92867827
(3S)-3-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 92867860
4-N-(2,6-dimethylphenyl)-1-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049294
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone
CID 92876180
N-(2,6-dimethylphenyl)-4-(1,3-dithiolan-2-yl)benzamide
CID 26894465
N-(2,6-dimethylphenyl)-4-sulfanylbenzamide
CID 107021367
(3R)-N-(2,6-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95058977
N-(2,6-dimethylphenyl)-4-methylsulfonylbenzamide
CID 14500553
(3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 51966284
N-(2,6-dimethylphenyl)pyridine-4-carboxamide;hydrochloride
CID 110756385

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide (CID 92876196) is N-(2,6-dimethylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide is Cc1cccc(C)c1NC(=O)c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
The InChIKey is QHIDLTXNFSZZRV-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14-6-5-7-15(2)20(14)24-22(26)17-12-10-16(11-13-17)21-23-18-8-3-4-9-19(18)29(27,28)25-21/h3-13,21,23,25H,1-2H3,(H,24,26)/t21-/m1/s1.
What are the key properties of N-(2,6-dimethylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
N-(2,6-dimethylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide has a molecular weight of 407.50 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide is sourced from PubChem (CID 92876196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).