7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C14H20ClN3O2S — CID 135845252

IUPAC7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(C)CCC(C)/N=C1\Nc2ccc(Cl)cc2S(=O)(=O)N1
InChIInChI=1S/C14H20ClN3O2S/c1-9(2)4-5-10(3)16-14-17-12-7-6-11(15)8-13(12)21(19,20)18-14/h6-10H,4-5H2,1-3H3,(H2,16,17,18)
InChIKeyPYEKFEYUNRUQPB-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.22
Rot. Bonds4

About 7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135845252) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is 7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135845252
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Name7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(C)CCC(C)/N=C1\Nc2ccc(Cl)cc2S(=O)(=O)N1
InChIInChI=1S/C14H20ClN3O2S/c1-9(2)4-5-10(3)16-14-17-12-7-6-11(15)8-13(12)21(19,20)18-14/h6-10H,4-5H2,1-3H3,(H2,16,17,18)
InChIKeyPYEKFEYUNRUQPB-UHFFFAOYSA-N
XLogP3.22
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol
CID 135845265
[1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol
CID 171526925
7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 135404744
2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol
CID 136924443
6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 135845260
7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine
CID 135412921
7-fluoro-1,1-dioxo-N-(1-propan-2-ylcyclopropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 171526846
N-(3,3-dimethylbutan-2-yl)-1,1-dioxo-4H-pyrido[4,3-e][1,2,4]thiadiazin-3-imine
CID 135400946
7-chloro-3-ethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 23274161
7-chloro-2,2-dimethyl-3,4-dihydro-1λ6,4-benzothiazine 1,1-dioxide
CID 84632106
N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 136924276
7-chloro-3-(2-methylpropyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 79290502

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135845252) is 7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is CC(C)CCC(C)/N=C1\Nc2ccc(Cl)cc2S(=O)(=O)N1.
What is the InChIKey of 7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is PYEKFEYUNRUQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2S/c1-9(2)4-5-10(3)16-14-17-12-7-6-11(15)8-13(12)21(19,20)18-14/h6-10H,4-5H2,1-3H3,(H2,16,17,18).
What are the key properties of 7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 329.85 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135845252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).