N-[4-butyl-3-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-2-chlorobenzamide

C25H24ClN3O3S — CID 83286807

IUPACN-[4-butyl-3-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-2-chlorobenzamide
SMILESCCCCN1C(c2cccc(C)c2)=NS(=O)(=O)c2cc(NC(=O)c3ccccc3Cl)ccc21
InChIInChI=1S/C25H24ClN3O3S/c1-3-4-14-29-22-13-12-19(27-25(30)20-10-5-6-11-21(20)26)16-23(22)33(31,32)28-24(29)18-9-7-8-17(2)15-18/h5-13,15-16H,3-4,14H2,1-2H3,(H,27,30)
InChIKeySFHJIPWDLNDUCQ-UHFFFAOYSA-N
MW482.01 g/mol
LogP5.66
Rot. Bonds6

About N-[4-butyl-3-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-2-chlorobenzamide

N-[4-butyl-3-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-2-chlorobenzamide (PubChem CID 83286807) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is N-[4-butyl-3-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-butyl-3-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-2-chlorobenzamide
PubChem CID83286807
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC NameN-[4-butyl-3-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-2-chlorobenzamide
SMILESCCCCN1C(c2cccc(C)c2)=NS(=O)(=O)c2cc(NC(=O)c3ccccc3Cl)ccc21
InChIInChI=1S/C25H24ClN3O3S/c1-3-4-14-29-22-13-12-19(27-25(30)20-10-5-6-11-21(20)26)16-23(22)33(31,32)28-24(29)18-9-7-8-17(2)15-18/h5-13,15-16H,3-4,14H2,1-2H3,(H,27,30)
InChIKeySFHJIPWDLNDUCQ-UHFFFAOYSA-N
XLogP5.66
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-butyl-3-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-2-chlorobenzamide?
The IUPAC name of N-[4-butyl-3-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-2-chlorobenzamide (CID 83286807) is N-[4-butyl-3-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-butyl-3-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-2-chlorobenzamide?
The canonical SMILES for N-[4-butyl-3-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-2-chlorobenzamide is CCCCN1C(c2cccc(C)c2)=NS(=O)(=O)c2cc(NC(=O)c3ccccc3Cl)ccc21.
What is the InChIKey of N-[4-butyl-3-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-2-chlorobenzamide?
The InChIKey is SFHJIPWDLNDUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-3-4-14-29-22-13-12-19(27-25(30)20-10-5-6-11-21(20)26)16-23(22)33(31,32)28-24(29)18-9-7-8-17(2)15-18/h5-13,15-16H,3-4,14H2,1-2H3,(H,27,30).
What are the key properties of N-[4-butyl-3-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-2-chlorobenzamide?
N-[4-butyl-3-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-2-chlorobenzamide has a molecular weight of 482.01 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-butyl-3-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-2-chlorobenzamide is sourced from PubChem (CID 83286807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).