N-(4-bromo-2,6-diethylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide

C23H28BrN3O3S — CID 100801762

IUPACN-(4-bromo-2,6-diethylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3c(CC)cc(Br)cc3CC)ccc21
InChIInChI=1S/C23H28BrN3O3S/c1-5-8-11-27-15(4)26-31(29,30)21-14-18(9-10-20(21)27)23(28)25-22-16(6-2)12-19(24)13-17(22)7-3/h9-10,12-14H,5-8,11H2,1-4H3,(H,25,28)
InChIKeyXUFNFZGLPHTNMW-UHFFFAOYSA-N
MW506.47 g/mol
LogP5.55
Rot. Bonds7

About N-(4-bromo-2,6-diethylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide

N-(4-bromo-2,6-diethylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 100801762) has the molecular formula C23H28BrN3O3S and a molecular weight of 506.47 g/mol. Its IUPAC name is N-(4-bromo-2,6-diethylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-diethylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID100801762
Molecular FormulaC23H28BrN3O3S
Molecular Weight506.47 g/mol
Exact Mass505.10
IUPAC NameN-(4-bromo-2,6-diethylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3c(CC)cc(Br)cc3CC)ccc21
InChIInChI=1S/C23H28BrN3O3S/c1-5-8-11-27-15(4)26-31(29,30)21-14-18(9-10-20(21)27)23(28)25-22-16(6-2)12-19(24)13-17(22)7-3/h9-10,12-14H,5-8,11H2,1-4H3,(H,25,28)
InChIKeyXUFNFZGLPHTNMW-UHFFFAOYSA-N
XLogP5.55
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.47
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-ethyl-6-methylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100801761
N,3-dimethyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770768
3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770851
4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100801775
3-methyl-N-(2-methylpropyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 22587493
(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 22587531
(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 22587532
N-(3,4-dimethylphenyl)-N,3-dimethyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770739
N-(4-bromo-2,6-diethylphenyl)-4-methoxy-3-methylbenzamide
CID 100801731
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770757
3-methyl-4-(2-methylpropyl)-1,1-dioxo-N-[(1S)-1-phenylethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 92503303
3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100771080

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-diethylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of N-(4-bromo-2,6-diethylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 100801762) is N-(4-bromo-2,6-diethylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for N-(4-bromo-2,6-diethylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for N-(4-bromo-2,6-diethylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide is CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3c(CC)cc(Br)cc3CC)ccc21.
What is the InChIKey of N-(4-bromo-2,6-diethylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is XUFNFZGLPHTNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O3S/c1-5-8-11-27-15(4)26-31(29,30)21-14-18(9-10-20(21)27)23(28)25-22-16(6-2)12-19(24)13-17(22)7-3/h9-10,12-14H,5-8,11H2,1-4H3,(H,25,28).
What are the key properties of N-(4-bromo-2,6-diethylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
N-(4-bromo-2,6-diethylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 506.47 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-diethylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 100801762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).