3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide

C20H23N3O3S — CID 100771121

IUPAC3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCC1=NS(=O)(=O)c2cc(C(=O)Nc3ccc(C)cc3)ccc2N1CC(C)C
InChIInChI=1S/C20H23N3O3S/c1-13(2)12-23-15(4)22-27(25,26)19-11-16(7-10-18(19)23)20(24)21-17-8-5-14(3)6-9-17/h5-11,13H,12H2,1-4H3,(H,21,24)
InChIKeyJZORRZMKOUKAAQ-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.83
Rot. Bonds4

About 3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide

3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 100771121) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID100771121
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCC1=NS(=O)(=O)c2cc(C(=O)Nc3ccc(C)cc3)ccc2N1CC(C)C
InChIInChI=1S/C20H23N3O3S/c1-13(2)12-23-15(4)22-27(25,26)19-11-16(7-10-18(19)23)20(24)21-17-8-5-14(3)6-9-17/h5-11,13H,12H2,1-4H3,(H,21,24)
InChIKeyJZORRZMKOUKAAQ-UHFFFAOYSA-N
XLogP3.83
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100771080
N-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide
CID 83281586
4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100801775
(2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100771019
2-methyl-N-[3-(2-methylpropyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]benzamide
CID 83289381
3,4-dimethyl-N-(4-methylphenyl)benzamide
CID 3950718
N-[(2R)-butan-2-yl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354584
4-methyl-N-[3-(3-methylphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]-3-(trifluoromethyl)benzamide
CID 83281894
4-(3-methylbutylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 109061279
N-(1,3-benzodioxol-5-yl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 18777752
N-(4-methylphenyl)-3-(2-methylpropylsulfamoyl)benzamide
CID 109062704
N-[4-[(4-acetamidophenyl)carbamoyl]phenyl]-4-methylbenzamide
CID 2223178

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 100771121) is 3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide is CC1=NS(=O)(=O)c2cc(C(=O)Nc3ccc(C)cc3)ccc2N1CC(C)C.
What is the InChIKey of 3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is JZORRZMKOUKAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-13(2)12-23-15(4)22-27(25,26)19-11-16(7-10-18(19)23)20(24)21-17-8-5-14(3)6-9-17/h5-11,13H,12H2,1-4H3,(H,21,24).
What are the key properties of 3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 100771121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).