4-methyl-3-undecyl-1λ6,2,4-benzothiadiazine 1,1-dioxide

C19H30N2O2S — CID 175193265

IUPAC4-methyl-3-undecyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCCCCCCCCC1=NS(=O)(=O)c2ccccc2N1C
InChIInChI=1S/C19H30N2O2S/c1-3-4-5-6-7-8-9-10-11-16-19-20-24(22,23)18-15-13-12-14-17(18)21(19)2/h12-15H,3-11,16H2,1-2H3
InChIKeyFENDWNBLRSRFGB-UHFFFAOYSA-N
MW350.53 g/mol
LogP5.14
Rot. Bonds10

About 4-methyl-3-undecyl-1λ6,2,4-benzothiadiazine 1,1-dioxide

4-methyl-3-undecyl-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 175193265) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 4-methyl-3-undecyl-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name4-methyl-3-undecyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID175193265
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name4-methyl-3-undecyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCCCCCCCCC1=NS(=O)(=O)c2ccccc2N1C
InChIInChI=1S/C19H30N2O2S/c1-3-4-5-6-7-8-9-10-11-16-19-20-24(22,23)18-15-13-12-14-17(18)21(19)2/h12-15H,3-11,16H2,1-2H3
InChIKeyFENDWNBLRSRFGB-UHFFFAOYSA-N
XLogP5.14
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 55.14
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

3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 13111638
2-benzyl-1-decyl-1,3-dihydro-[1,2,4]triazolo[3,4-c][1,2,4]benzothiadiazine 5,5-dioxide
CID 139645324
4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 9153865
2-(1-butyl-3-methylbenzimidazol-2-ylidene)-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile
CID 5049858
5-methyl-10-octadecylphenazine
CID 10813380
2-methylidene-1,3-dioctylbenzimidazole
CID 168986251
3-propyl-1,2-benzothiazole 1,1-dioxide
CID 135384944
2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazin-4-ol
CID 135838386
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 22589091
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-cyclopentylacetamide
CID 8669476
1,2-di(undecyl)benzene
CID 3019479
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-undecyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 4-methyl-3-undecyl-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 175193265) is 4-methyl-3-undecyl-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 4-methyl-3-undecyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 4-methyl-3-undecyl-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCCCCCCCCCCC1=NS(=O)(=O)c2ccccc2N1C.
What is the InChIKey of 4-methyl-3-undecyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is FENDWNBLRSRFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-3-4-5-6-7-8-9-10-11-16-19-20-24(22,23)18-15-13-12-14-17(18)21(19)2/h12-15H,3-11,16H2,1-2H3.
What are the key properties of 4-methyl-3-undecyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
4-methyl-3-undecyl-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 350.53 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-undecyl-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 175193265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).