N-(3,5-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide

C16H16FN3O3S — CID 53007985

IUPACN-(3,5-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)C2Nc3cc(F)ccc3S(=O)(=O)N2)c1
InChIInChI=1S/C16H16FN3O3S/c1-9-5-10(2)7-12(6-9)18-16(21)15-19-13-8-11(17)3-4-14(13)24(22,23)20-15/h3-8,15,19-20H,1-2H3,(H,18,21)
InChIKeyQPKZMXQGNYNCQT-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.11
Rot. Bonds2

About N-(3,5-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide

N-(3,5-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (PubChem CID 53007985) has the molecular formula C16H16FN3O3S and a molecular weight of 349.39 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
PubChem CID53007985
Molecular FormulaC16H16FN3O3S
Molecular Weight349.39 g/mol
Exact Mass349.09
IUPAC NameN-(3,5-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)C2Nc3cc(F)ccc3S(=O)(=O)N2)c1
InChIInChI=1S/C16H16FN3O3S/c1-9-5-10(2)7-12(6-9)18-16(21)15-19-13-8-11(17)3-4-14(13)24(22,23)20-15/h3-8,15,19-20H,1-2H3,(H,18,21)
InChIKeyQPKZMXQGNYNCQT-UHFFFAOYSA-N
XLogP2.11
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (CID 53007985) is N-(3,5-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is Cc1cc(C)cc(NC(=O)C2Nc3cc(F)ccc3S(=O)(=O)N2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The InChIKey is QPKZMXQGNYNCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3S/c1-9-5-10(2)7-12(6-9)18-16(21)15-19-13-8-11(17)3-4-14(13)24(22,23)20-15/h3-8,15,19-20H,1-2H3,(H,18,21).
What are the key properties of N-(3,5-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
N-(3,5-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 2.11, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is sourced from PubChem (CID 53007985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).