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

C16H16FN3O3S — CID 53086430

IUPACN-(3-fluoro-4-methylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCc1ccc2c(c1)NC(C(=O)Nc1ccc(C)c(F)c1)NS2(=O)=O
InChIInChI=1S/C16H16FN3O3S/c1-9-3-6-14-13(7-9)19-15(20-24(14,22)23)16(21)18-11-5-4-10(2)12(17)8-11/h3-8,15,19-20H,1-2H3,(H,18,21)
InChIKeySLSXWSMSRHBJJR-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.11
Rot. Bonds2

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

N-(3-fluoro-4-methylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (PubChem CID 53086430) has the molecular formula C16H16FN3O3S and a molecular weight of 349.39 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
PubChem CID53086430
Molecular FormulaC16H16FN3O3S
Molecular Weight349.39 g/mol
Exact Mass349.09
IUPAC NameN-(3-fluoro-4-methylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCc1ccc2c(c1)NC(C(=O)Nc1ccc(C)c(F)c1)NS2(=O)=O
InChIInChI=1S/C16H16FN3O3S/c1-9-3-6-14-13(7-9)19-15(20-24(14,22)23)16(21)18-11-5-4-10(2)12(17)8-11/h3-8,15,19-20H,1-2H3,(H,18,21)
InChIKeySLSXWSMSRHBJJR-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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Related Compounds

N-(4-fluorophenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 53086420
N-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 53086459
N-(4-ethoxyphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 53086427
(3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 42584712
(3R)-7-chloro-N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 93069254
(3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 42584679
(3R)-N-(4-chlorophenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95074107
(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
(3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95074134
trans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6978659
(3R)-N-(2,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 92711869

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (CID 53086430) is N-(3-fluoro-4-methylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is Cc1ccc2c(c1)NC(C(=O)Nc1ccc(C)c(F)c1)NS2(=O)=O.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The InChIKey is SLSXWSMSRHBJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3S/c1-9-3-6-14-13(7-9)19-15(20-24(14,22)23)16(21)18-11-5-4-10(2)12(17)8-11/h3-8,15,19-20H,1-2H3,(H,18,21).
What are the key properties of N-(3-fluoro-4-methylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
N-(3-fluoro-4-methylphenyl)-6-methyl-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-fluoro-4-methylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is sourced from PubChem (CID 53086430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).