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

C22H26BrN3O3S — CID 100801761

IUPACN-(4-bromo-2-ethyl-6-methylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3c(C)cc(Br)cc3CC)ccc21
InChIInChI=1S/C22H26BrN3O3S/c1-5-7-10-26-15(4)25-30(28,29)20-13-17(8-9-19(20)26)22(27)24-21-14(3)11-18(23)12-16(21)6-2/h8-9,11-13H,5-7,10H2,1-4H3,(H,24,27)
InChIKeyQOIZHUZQIRSJAA-UHFFFAOYSA-N
MW492.44 g/mol
LogP5.30
Rot. Bonds6

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

N-(4-bromo-2-ethyl-6-methylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 100801761) has the molecular formula C22H26BrN3O3S and a molecular weight of 492.44 g/mol. Its IUPAC name is N-(4-bromo-2-ethyl-6-methylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-ethyl-6-methylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID100801761
Molecular FormulaC22H26BrN3O3S
Molecular Weight492.44 g/mol
Exact Mass491.09
IUPAC NameN-(4-bromo-2-ethyl-6-methylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3c(C)cc(Br)cc3CC)ccc21
InChIInChI=1S/C22H26BrN3O3S/c1-5-7-10-26-15(4)25-30(28,29)20-13-17(8-9-19(20)26)22(27)24-21-14(3)11-18(23)12-16(21)6-2/h8-9,11-13H,5-7,10H2,1-4H3,(H,24,27)
InChIKeyQOIZHUZQIRSJAA-UHFFFAOYSA-N
XLogP5.30
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(4-bromo-2,6-diethylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100801762
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
N-(4-bromo-2-ethyl-6-methylphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 100801390
(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 22587531
N-(4-bromo-2-ethyl-6-methylphenyl)-4-methoxy-3-methylbenzamide
CID 100801729
N-(3,4-dimethylphenyl)-N,3-dimethyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770739
(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 22587532
N-(4-bromo-2,6-diethylphenyl)-4-methoxy-3-methylbenzamide
CID 100801731
3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100771080
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770757

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethyl-6-methylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of N-(4-bromo-2-ethyl-6-methylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 100801761) is N-(4-bromo-2-ethyl-6-methylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for N-(4-bromo-2-ethyl-6-methylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for N-(4-bromo-2-ethyl-6-methylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide is CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3c(C)cc(Br)cc3CC)ccc21.
What is the InChIKey of N-(4-bromo-2-ethyl-6-methylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is QOIZHUZQIRSJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3S/c1-5-7-10-26-15(4)25-30(28,29)20-13-17(8-9-19(20)26)22(27)24-21-14(3)11-18(23)12-16(21)6-2/h8-9,11-13H,5-7,10H2,1-4H3,(H,24,27).
What are the key properties of N-(4-bromo-2-ethyl-6-methylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
N-(4-bromo-2-ethyl-6-methylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 492.44 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethyl-6-methylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 100801761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).