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

C17H18ClN3O2S — CID 135845289

IUPAC7-chloro-1,1-dioxo-N-(4-phenylbutyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/CCCCc2ccccc2)Nc2ccc(Cl)cc21
InChIInChI=1S/C17H18ClN3O2S/c18-14-9-10-15-16(12-14)24(22,23)21-17(20-15)19-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H2,19,20,21)
InChIKeyQNGQFBHEQJKTRH-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.42
Rot. Bonds5

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

7-chloro-1,1-dioxo-N-(4-phenylbutyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135845289) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 7-chloro-1,1-dioxo-N-(4-phenylbutyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-chloro-1,1-dioxo-N-(4-phenylbutyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135845289
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name7-chloro-1,1-dioxo-N-(4-phenylbutyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/CCCCc2ccccc2)Nc2ccc(Cl)cc21
InChIInChI=1S/C17H18ClN3O2S/c18-14-9-10-15-16(12-14)24(22,23)21-17(20-15)19-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H2,19,20,21)
InChIKeyQNGQFBHEQJKTRH-UHFFFAOYSA-N
XLogP3.42
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1,1-dioxo-N-(4-phenylbutyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-chloro-1,1-dioxo-N-(4-phenylbutyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135845289) is 7-chloro-1,1-dioxo-N-(4-phenylbutyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-chloro-1,1-dioxo-N-(4-phenylbutyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-chloro-1,1-dioxo-N-(4-phenylbutyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N/CCCCc2ccccc2)Nc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-1,1-dioxo-N-(4-phenylbutyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is QNGQFBHEQJKTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c18-14-9-10-15-16(12-14)24(22,23)21-17(20-15)19-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H2,19,20,21).
What are the key properties of 7-chloro-1,1-dioxo-N-(4-phenylbutyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-chloro-1,1-dioxo-N-(4-phenylbutyl)-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 363.87 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,1-dioxo-N-(4-phenylbutyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135845289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).