2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide

C21H25N3O3S2 — CID 22589091

IUPAC2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCCCCN1C(SCC(=O)Nc2cc(C)cc(C)c2)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H25N3O3S2/c1-4-5-10-24-18-8-6-7-9-19(18)29(26,27)23-21(24)28-14-20(25)22-17-12-15(2)11-16(3)13-17/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,22,25)
InChIKeyKDYGSDDWTBCMGP-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.34
Rot. Bonds6

About 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide

2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 22589091) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
PubChem CID22589091
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCCCCN1C(SCC(=O)Nc2cc(C)cc(C)c2)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H25N3O3S2/c1-4-5-10-24-18-8-6-7-9-19(18)29(26,27)23-21(24)28-14-20(25)22-17-12-15(2)11-16(3)13-17/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,22,25)
InChIKeyKDYGSDDWTBCMGP-UHFFFAOYSA-N
XLogP4.34
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide with MolForge

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Related Compounds

2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 16804723
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
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 18591986
N-(4-chlorophenyl)-2-[(4-ethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 22589413
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-phenylacetamide
CID 22589263
N-(3,5-dimethylphenyl)-2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18579957
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
4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 9153865
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 22589283
2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 16823433

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide (CID 22589091) is 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide is CCCCN1C(SCC(=O)Nc2cc(C)cc(C)c2)=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is KDYGSDDWTBCMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-4-5-10-24-18-8-6-7-9-19(18)29(26,27)23-21(24)28-14-20(25)22-17-12-15(2)11-16(3)13-17/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,22,25).
What are the key properties of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 431.58 g/mol, XLogP of 4.34, 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-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 22589091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).