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

C22H18F3N3O4S — CID 92876210

IUPAC4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc([C@@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C22H18F3N3O4S/c1-32-18-5-3-2-4-16(18)27-21(29)14-8-6-13(7-9-14)20-26-17-12-15(22(23,24)25)10-11-19(17)33(30,31)28-20/h2-12,20,26,28H,1H3,(H,27,29)/t20-/m1/s1
InChIKeyBEDDLMJBDYNXKE-HXUWFJFHSA-N
MW477.46 g/mol
LogP4.37
Rot. Bonds4

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

4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)benzamide (PubChem CID 92876210) has the molecular formula C22H18F3N3O4S and a molecular weight of 477.46 g/mol. Its IUPAC name is 4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)benzamide
PubChem CID92876210
Molecular FormulaC22H18F3N3O4S
Molecular Weight477.46 g/mol
Exact Mass477.10
IUPAC Name4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc([C@@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C22H18F3N3O4S/c1-32-18-5-3-2-4-16(18)27-21(29)14-8-6-13(7-9-14)20-26-17-12-15(22(23,24)25)10-11-19(17)33(30,31)28-20/h2-12,20,26,28H,1H3,(H,27,29)/t20-/m1/s1
InChIKeyBEDDLMJBDYNXKE-HXUWFJFHSA-N
XLogP4.37
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyphenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 8873512
(3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95074134
(3R)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95074133
(3R)-N-(2-methoxyphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95074048
N-(2-chloro-4-methylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
CID 92715079
4-[(4-fluorobenzoyl)amino]-N-(2-methoxyphenyl)benzamide
CID 2677066
N-(2-methoxyphenyl)-4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzamide
CID 2349234
N-(2-methoxyphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1112331
N-(2-methoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2859533
N-(2-methoxyphenyl)-4-sulfanylbenzamide
CID 107019826
N-(2-methoxyphenyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109269412
N-(2-methoxyphenyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide
CID 26522670

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)benzamide (CID 92876210) is 4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=O)c1ccc([C@@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1.
What is the InChIKey of 4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)benzamide?
The InChIKey is BEDDLMJBDYNXKE-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18F3N3O4S/c1-32-18-5-3-2-4-16(18)27-21(29)14-8-6-13(7-9-14)20-26-17-12-15(22(23,24)25)10-11-19(17)33(30,31)28-20/h2-12,20,26,28H,1H3,(H,27,29)/t20-/m1/s1.
What are the key properties of 4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)benzamide?
4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)benzamide has a molecular weight of 477.46 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 92876210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).