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

C21H18ClN3O3S — CID 92715079

IUPACN-(2-chloro-4-methylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
SMILESCc1ccc(NC(=O)c2ccc([C@@H]3Nc4ccccc4S(=O)(=O)N3)cc2)c(Cl)c1
InChIInChI=1S/C21H18ClN3O3S/c1-13-6-11-17(16(22)12-13)24-21(26)15-9-7-14(8-10-15)20-23-18-4-2-3-5-19(18)29(27,28)25-20/h2-12,20,23,25H,1H3,(H,24,26)/t20-/m1/s1
InChIKeyQCKSLHMEZDHPRY-HXUWFJFHSA-N
MW427.91 g/mol
LogP4.30
Rot. Bonds3

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

N-(2-chloro-4-methylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide (PubChem CID 92715079) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
PubChem CID92715079
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC NameN-(2-chloro-4-methylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
SMILESCc1ccc(NC(=O)c2ccc([C@@H]3Nc4ccccc4S(=O)(=O)N3)cc2)c(Cl)c1
InChIInChI=1S/C21H18ClN3O3S/c1-13-6-11-17(16(22)12-13)24-21(26)15-9-7-14(8-10-15)20-23-18-4-2-3-5-19(18)29(27,28)25-20/h2-12,20,23,25H,1H3,(H,24,26)/t20-/m1/s1
InChIKeyQCKSLHMEZDHPRY-HXUWFJFHSA-N
XLogP4.30
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.30
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
[2-(4-methylanilino)-2-oxoethyl] 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 92867853
(3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 42584679
N-(2-chloro-4-methylphenyl)-4-methylsulfinylbenzamide
CID 51191587
3-amino-4-chloro-N-(2-chloro-4-methylphenyl)benzamide
CID 28967462
N-(2-chloro-4-methylphenyl)-2-methylbenzamide
CID 2540447
4-amino-3,5-dichloro-N-(2-chloro-4-methylphenyl)benzamide
CID 82832914
N-(2-chloro-4-methylphenyl)-2,4-dimethylbenzamide
CID 2557643
N-(2-chloro-4-methylphenyl)-2,5-dimethylbenzamide
CID 2549224
N-(2-chloro-4-methylphenyl)-1H-indazole-6-carboxamide
CID 60715106
N-(2-chloro-4-methylphenyl)-2-iodobenzamide
CID 8886012

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide (CID 92715079) is N-(2-chloro-4-methylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide is Cc1ccc(NC(=O)c2ccc([C@@H]3Nc4ccccc4S(=O)(=O)N3)cc2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
The InChIKey is QCKSLHMEZDHPRY-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c1-13-6-11-17(16(22)12-13)24-21(26)15-9-7-14(8-10-15)20-23-18-4-2-3-5-19(18)29(27,28)25-20/h2-12,20,23,25H,1H3,(H,24,26)/t20-/m1/s1.
What are the key properties of N-(2-chloro-4-methylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
N-(2-chloro-4-methylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide has a molecular weight of 427.91 g/mol, XLogP of 4.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide is sourced from PubChem (CID 92715079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).