N-(3,5-dichlorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butanamide

C17H15Cl2N3O3S — CID 53337930

IUPACN-(3,5-dichlorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butanamide
SMILESO=C(CCCC1=NS(=O)(=O)c2ccccc2N1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H15Cl2N3O3S/c18-11-8-12(19)10-13(9-11)20-17(23)7-3-6-16-21-14-4-1-2-5-15(14)26(24,25)22-16/h1-2,4-5,8-10H,3,6-7H2,(H,20,23)(H,21,22)
InChIKeyYOFQAXWCLBWTKW-UHFFFAOYSA-N
MW412.30 g/mol
LogP4.32
Rot. Bonds5

About N-(3,5-dichlorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butanamide

N-(3,5-dichlorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butanamide (PubChem CID 53337930) has the molecular formula C17H15Cl2N3O3S and a molecular weight of 412.30 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butanamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butanamide
PubChem CID53337930
Molecular FormulaC17H15Cl2N3O3S
Molecular Weight412.30 g/mol
Exact Mass411.02
IUPAC NameN-(3,5-dichlorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butanamide
SMILESO=C(CCCC1=NS(=O)(=O)c2ccccc2N1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H15Cl2N3O3S/c18-11-8-12(19)10-13(9-11)20-17(23)7-3-6-16-21-14-4-1-2-5-15(14)26(24,25)22-16/h1-2,4-5,8-10H,3,6-7H2,(H,20,23)(H,21,22)
InChIKeyYOFQAXWCLBWTKW-UHFFFAOYSA-N
XLogP4.32
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butanamide?
The IUPAC name of N-(3,5-dichlorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butanamide (CID 53337930) is N-(3,5-dichlorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butanamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butanamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butanamide is O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-(3,5-dichlorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butanamide?
The InChIKey is YOFQAXWCLBWTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O3S/c18-11-8-12(19)10-13(9-11)20-17(23)7-3-6-16-21-14-4-1-2-5-15(14)26(24,25)22-16/h1-2,4-5,8-10H,3,6-7H2,(H,20,23)(H,21,22).
What are the key properties of N-(3,5-dichlorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butanamide?
N-(3,5-dichlorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butanamide has a molecular weight of 412.30 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butanamide is sourced from PubChem (CID 53337930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).