2-(2,5-dimethylphenyl)-1,1-dioxo-4-pentyl-1λ6,2,4-benzothiadiazin-3-one

C20H24N2O3S — CID 155977371

IUPAC2-(2,5-dimethylphenyl)-1,1-dioxo-4-pentyl-1λ6,2,4-benzothiadiazin-3-one
SMILESCCCCCN1C(=O)N(c2cc(C)ccc2C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C20H24N2O3S/c1-4-5-8-13-21-17-9-6-7-10-19(17)26(24,25)22(20(21)23)18-14-15(2)11-12-16(18)3/h6-7,9-12,14H,4-5,8,13H2,1-3H3
InChIKeyZLGUGPJNYFAHHN-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.63
Rot. Bonds5

About 2-(2,5-dimethylphenyl)-1,1-dioxo-4-pentyl-1λ6,2,4-benzothiadiazin-3-one

2-(2,5-dimethylphenyl)-1,1-dioxo-4-pentyl-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 155977371) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1,1-dioxo-4-pentyl-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-1,1-dioxo-4-pentyl-1λ6,2,4-benzothiadiazin-3-one
PubChem CID155977371
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name2-(2,5-dimethylphenyl)-1,1-dioxo-4-pentyl-1λ6,2,4-benzothiadiazin-3-one
SMILESCCCCCN1C(=O)N(c2cc(C)ccc2C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C20H24N2O3S/c1-4-5-8-13-21-17-9-6-7-10-19(17)26(24,25)22(20(21)23)18-14-15(2)11-12-16(18)3/h6-7,9-12,14H,4-5,8,13H2,1-3H3
InChIKeyZLGUGPJNYFAHHN-UHFFFAOYSA-N
XLogP4.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 16801142
2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18560210
2-(2,5-dimethylphenyl)-4-(oxan-3-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154854254
2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 155977370
2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 16832214
2-[2-(5-chloro-2-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 154831423
2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22588609
2-(4-methylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 2151531
2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154854488
2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 16876023
N-[(2-chlorophenyl)methyl]-2-[2-(2-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22589367
N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287244

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-1,1-dioxo-4-pentyl-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(2,5-dimethylphenyl)-1,1-dioxo-4-pentyl-1λ6,2,4-benzothiadiazin-3-one (CID 155977371) is 2-(2,5-dimethylphenyl)-1,1-dioxo-4-pentyl-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-1,1-dioxo-4-pentyl-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(2,5-dimethylphenyl)-1,1-dioxo-4-pentyl-1λ6,2,4-benzothiadiazin-3-one is CCCCCN1C(=O)N(c2cc(C)ccc2C)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(2,5-dimethylphenyl)-1,1-dioxo-4-pentyl-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is ZLGUGPJNYFAHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-4-5-8-13-21-17-9-6-7-10-19(17)26(24,25)22(20(21)23)18-14-15(2)11-12-16(18)3/h6-7,9-12,14H,4-5,8,13H2,1-3H3.
What are the key properties of 2-(2,5-dimethylphenyl)-1,1-dioxo-4-pentyl-1λ6,2,4-benzothiadiazin-3-one?
2-(2,5-dimethylphenyl)-1,1-dioxo-4-pentyl-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 372.49 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-1,1-dioxo-4-pentyl-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 155977371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).