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

C21H25N3O3S — CID 100770948

IUPAC3-methyl-N-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCC1=NS(=O)(=O)c2cc(C(=O)NCc3cccc(C)c3)ccc2N1CC(C)C
InChIInChI=1S/C21H25N3O3S/c1-14(2)13-24-16(4)23-28(26,27)20-11-18(8-9-19(20)24)21(25)22-12-17-7-5-6-15(3)10-17/h5-11,14H,12-13H2,1-4H3,(H,22,25)
InChIKeyXXNZLUVZMIMYGV-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.51
Rot. Bonds5

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

3-methyl-N-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 100770948) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-methyl-N-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID100770948
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name3-methyl-N-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCC1=NS(=O)(=O)c2cc(C(=O)NCc3cccc(C)c3)ccc2N1CC(C)C
InChIInChI=1S/C21H25N3O3S/c1-14(2)13-24-16(4)23-28(26,27)20-11-18(8-9-19(20)24)21(25)22-12-17-7-5-6-15(3)10-17/h5-11,14H,12-13H2,1-4H3,(H,22,25)
InChIKeyXXNZLUVZMIMYGV-UHFFFAOYSA-N
XLogP3.51
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-(2-methylpropyl)-1,1-dioxo-N-[(1S)-1-phenylethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 92503303
3,4-dichloro-N-[(3-methylphenyl)methyl]benzamide
CID 38295590
1-N-(3-methylbutyl)-3-N-[(3-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054298
N,3-dimethyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770768
2-N-hydroxy-6-N-[(3-methylphenyl)methyl]naphthalene-2,6-dicarboxamide
CID 25256330
4-(hydroxymethyl)-N-[(3-methylphenyl)methyl]benzamide
CID 134067704
2-methyl-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 90099980
N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 110850770
1-methyl-N-[(3-methylphenyl)methyl]-6-oxopyridine-3-carboxamide
CID 110692988
2-methyl-N-[(3-methylphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 110704167
4-N-(3-methylphenyl)-1-N-[(3-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109046885
N-[(4-methoxyphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 9078898

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 3-methyl-N-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 100770948) is 3-methyl-N-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 3-methyl-N-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 3-methyl-N-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide is CC1=NS(=O)(=O)c2cc(C(=O)NCc3cccc(C)c3)ccc2N1CC(C)C.
What is the InChIKey of 3-methyl-N-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is XXNZLUVZMIMYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14(2)13-24-16(4)23-28(26,27)20-11-18(8-9-19(20)24)21(25)22-12-17-7-5-6-15(3)10-17/h5-11,14H,12-13H2,1-4H3,(H,22,25).
What are the key properties of 3-methyl-N-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
3-methyl-N-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 100770948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).