7-fluoro-3-(2-methylpropyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C11H13FN2O2S — CID 53239268

IUPAC7-fluoro-3-(2-methylpropyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)CC1=NS(=O)(=O)c2cc(F)ccc2N1
InChIInChI=1S/C11H13FN2O2S/c1-7(2)5-11-13-9-4-3-8(12)6-10(9)17(15,16)14-11/h3-4,6-7H,5H2,1-2H3,(H,13,14)
InChIKeyNKLBCCWLJKDWNY-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.38
Rot. Bonds2

About 7-fluoro-3-(2-methylpropyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-fluoro-3-(2-methylpropyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 53239268) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is 7-fluoro-3-(2-methylpropyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-fluoro-3-(2-methylpropyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID53239268
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC Name7-fluoro-3-(2-methylpropyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)CC1=NS(=O)(=O)c2cc(F)ccc2N1
InChIInChI=1S/C11H13FN2O2S/c1-7(2)5-11-13-9-4-3-8(12)6-10(9)17(15,16)14-11/h3-4,6-7H,5H2,1-2H3,(H,13,14)
InChIKeyNKLBCCWLJKDWNY-UHFFFAOYSA-N
XLogP2.38
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-fluoro-3-(2-methylpropyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide with MolForge

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Related Compounds

2H-1,2,4-Benzothiadiazine, 3-methyl-, 1,1-dioxide
CID 67760
4H-1,2,4-Benzothiadiazine, 3-methyl-6-trifluoromethyl-, 1,1-dioxide
CID 69760
3-(chloromethyl)-2H-1,2,4-benzothiadiazine-1,1-dione
CID 4132234
N'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide
CID 5639962
7-fluoro-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135491296
7-fluoro-N-methyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135507769
2H-1,2,4-Benzothiadiazine-6-methanamine, 3-methyl-, 1,1-dioxide, monohydrochloride
CID 3061886
2H-1,2,4-Benzothiadiazin-3-amine, 1,1-dioxide
CID 204430
3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 126479079
N-[2,2,2-trifluoro-N-(4-fluorophenyl)ethanimidoyl]benzenesulfonamide
CID 5557634
7-chloro-3-(2-methylpropyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 53239269
4-(1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)butanamide
CID 3239579

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(2-methylpropyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-fluoro-3-(2-methylpropyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 53239268) is 7-fluoro-3-(2-methylpropyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-fluoro-3-(2-methylpropyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-fluoro-3-(2-methylpropyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CC(C)CC1=NS(=O)(=O)c2cc(F)ccc2N1.
What is the InChIKey of 7-fluoro-3-(2-methylpropyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is NKLBCCWLJKDWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c1-7(2)5-11-13-9-4-3-8(12)6-10(9)17(15,16)14-11/h3-4,6-7H,5H2,1-2H3,(H,13,14).
What are the key properties of 7-fluoro-3-(2-methylpropyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-fluoro-3-(2-methylpropyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 256.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(2-methylpropyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 53239268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).