N-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide

C16H13F4N3O3S — CID 53086459

IUPACN-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCc1ccc(NC(=O)C2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1F
InChIInChI=1S/C16H13F4N3O3S/c1-8-2-4-10(7-11(8)17)21-15(24)14-22-12-6-9(16(18,19)20)3-5-13(12)27(25,26)23-14/h2-7,14,22-23H,1H3,(H,21,24)
InChIKeyIJALNWVPFKCSIJ-UHFFFAOYSA-N
MW403.36 g/mol
LogP2.82
Rot. Bonds2

About N-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide

N-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (PubChem CID 53086459) has the molecular formula C16H13F4N3O3S and a molecular weight of 403.36 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
PubChem CID53086459
Molecular FormulaC16H13F4N3O3S
Molecular Weight403.36 g/mol
Exact Mass403.06
IUPAC NameN-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCc1ccc(NC(=O)C2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1F
InChIInChI=1S/C16H13F4N3O3S/c1-8-2-4-10(7-11(8)17)21-15(24)14-22-12-6-9(16(18,19)20)3-5-13(12)27(25,26)23-14/h2-7,14,22-23H,1H3,(H,21,24)
InChIKeyIJALNWVPFKCSIJ-UHFFFAOYSA-N
XLogP2.82
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 42584712
N-(3-fluoro-4-methylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 53086430
(3R)-N-(4-chlorophenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95074107
(3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95074134
N-(4-fluorophenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 53086420
(3R)-7-chloro-N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 93069254
N-(4-ethoxyphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 53086427
(3R)-N-(3-fluoro-4-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9081263
4-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782954
(1S,2S,3R,4S)-3-[(3-fluoro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557724
4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46355323
propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 92867852

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (CID 53086459) is N-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is Cc1ccc(NC(=O)C2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The InChIKey is IJALNWVPFKCSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O3S/c1-8-2-4-10(7-11(8)17)21-15(24)14-22-12-6-9(16(18,19)20)3-5-13(12)27(25,26)23-14/h2-7,14,22-23H,1H3,(H,21,24).
What are the key properties of N-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
N-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide has a molecular weight of 403.36 g/mol, XLogP of 2.82, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is sourced from PubChem (CID 53086459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).