3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide

C12H16N2O2S — CID 13111638

IUPAC3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCCC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C12H16N2O2S/c1-2-3-4-9-12-13-10-7-5-6-8-11(10)17(15,16)14-12/h5-8H,2-4,9H2,1H3,(H,13,14)
InChIKeyJVMPQYRPGCRZQH-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.78
Rot. Bonds4

About 3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide

3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 13111638) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID13111638
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCCC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C12H16N2O2S/c1-2-3-4-9-12-13-10-7-5-6-8-11(10)17(15,16)14-12/h5-8H,2-4,9H2,1H3,(H,13,14)
InChIKeyJVMPQYRPGCRZQH-UHFFFAOYSA-N
XLogP2.78
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 119090237
3-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 3532338
3-butyl-4H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
CID 67644801
3-(chloromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 4132234
4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-N-(3-methoxypropyl)butanamide
CID 15996356
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-(2-phenylethyl)butanamide
CID 126479089
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-(3-methylphenyl)butanamide
CID 22588518
N-(3,5-dichlorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butanamide
CID 53337930
7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 56693230
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide
CID 22588521
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one
CID 134911897
3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 169443474

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide (CID 13111638) is 3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide is CCCCCC1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of 3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is JVMPQYRPGCRZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-3-4-9-12-13-10-7-5-6-8-11(10)17(15,16)14-12/h5-8H,2-4,9H2,1H3,(H,13,14).
What are the key properties of 3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 252.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 13111638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).