2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide

C20H22ClN3O3S2 — CID 16804723

IUPAC2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
SMILESCCCCN1C(SCC(=O)Nc2ccc(C)cc2Cl)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H22ClN3O3S2/c1-3-4-11-24-17-7-5-6-8-18(17)29(26,27)23-20(24)28-13-19(25)22-16-10-9-14(2)12-15(16)21/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,25)
InChIKeyBNRHGTTVYSKLGM-UHFFFAOYSA-N
MW452.00 g/mol
LogP4.69
Rot. Bonds6

About 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide

2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide (PubChem CID 16804723) has the molecular formula C20H22ClN3O3S2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
PubChem CID16804723
Molecular FormulaC20H22ClN3O3S2
Molecular Weight452.00 g/mol
Exact Mass451.08
IUPAC Name2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
SMILESCCCCN1C(SCC(=O)Nc2ccc(C)cc2Cl)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H22ClN3O3S2/c1-3-4-11-24-17-7-5-6-8-18(17)29(26,27)23-20(24)28-13-19(25)22-16-10-9-14(2)12-15(16)21/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,25)
InChIKeyBNRHGTTVYSKLGM-UHFFFAOYSA-N
XLogP4.69
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide with MolForge

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Related Compounds

2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 22589091
ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 16956394
2-[(1,1-dioxo-4-propyl-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 16824588
4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 9153865
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 18591986
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8669473
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-phenylacetamide
CID 22589263
methyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate
CID 16956410
ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 22589335
3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 8885989
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 22589283
N-(2-chloro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 23847583

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide (CID 16804723) is 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide is CCCCN1C(SCC(=O)Nc2ccc(C)cc2Cl)=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide?
The InChIKey is BNRHGTTVYSKLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2/c1-3-4-11-24-17-7-5-6-8-18(17)29(26,27)23-20(24)28-13-19(25)22-16-10-9-14(2)12-15(16)21/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,25).
What are the key properties of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide?
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide has a molecular weight of 452.00 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 16804723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).