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

C21H25N3O3S — CID 92503303

IUPAC3-methyl-4-(2-methylpropyl)-1,1-dioxo-N-[(1S)-1-phenylethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCC1=NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2N1CC(C)C
InChIInChI=1S/C21H25N3O3S/c1-14(2)13-24-16(4)23-28(26,27)20-12-18(10-11-19(20)24)21(25)22-15(3)17-8-6-5-7-9-17/h5-12,14-15H,13H2,1-4H3,(H,22,25)/t15-/m0/s1
InChIKeyXIRIHJPKPKGAMP-HNNXBMFYSA-N
MW399.52 g/mol
LogP3.76
Rot. Bonds5

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

3-methyl-4-(2-methylpropyl)-1,1-dioxo-N-[(1S)-1-phenylethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 92503303) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-methyl-4-(2-methylpropyl)-1,1-dioxo-N-[(1S)-1-phenylethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name3-methyl-4-(2-methylpropyl)-1,1-dioxo-N-[(1S)-1-phenylethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID92503303
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name3-methyl-4-(2-methylpropyl)-1,1-dioxo-N-[(1S)-1-phenylethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCC1=NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2N1CC(C)C
InChIInChI=1S/C21H25N3O3S/c1-14(2)13-24-16(4)23-28(26,27)20-12-18(10-11-19(20)24)21(25)22-15(3)17-8-6-5-7-9-17/h5-12,14-15H,13H2,1-4H3,(H,22,25)/t15-/m0/s1
InChIKeyXIRIHJPKPKGAMP-HNNXBMFYSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100771121
N-[(2-fluorophenyl)methyl]-N,3-dimethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770905
N,3-dimethyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770768
N-[(1R)-1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354524
N-[(1S)-1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354525
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 27798069
N-[(S)-cyclopropyl(phenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 40795686
3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770851
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 7685921
N-[1-(1H-benzimidazol-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 45352571
N-[(1R)-1-phenylethyl]naphthalene-2-carboxamide
CID 814202

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylpropyl)-1,1-dioxo-N-[(1S)-1-phenylethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 3-methyl-4-(2-methylpropyl)-1,1-dioxo-N-[(1S)-1-phenylethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 92503303) is 3-methyl-4-(2-methylpropyl)-1,1-dioxo-N-[(1S)-1-phenylethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 3-methyl-4-(2-methylpropyl)-1,1-dioxo-N-[(1S)-1-phenylethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 3-methyl-4-(2-methylpropyl)-1,1-dioxo-N-[(1S)-1-phenylethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide is CC1=NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2N1CC(C)C.
What is the InChIKey of 3-methyl-4-(2-methylpropyl)-1,1-dioxo-N-[(1S)-1-phenylethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is XIRIHJPKPKGAMP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14(2)13-24-16(4)23-28(26,27)20-12-18(10-11-19(20)24)21(25)22-15(3)17-8-6-5-7-9-17/h5-12,14-15H,13H2,1-4H3,(H,22,25)/t15-/m0/s1.
What are the key properties of 3-methyl-4-(2-methylpropyl)-1,1-dioxo-N-[(1S)-1-phenylethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide?
3-methyl-4-(2-methylpropyl)-1,1-dioxo-N-[(1S)-1-phenylethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylpropyl)-1,1-dioxo-N-[(1S)-1-phenylethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 92503303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).