2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

C19H27N3O3S2 — CID 8669473

IUPAC2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCCCCN1C(SCC(=O)N2CCC(C)CC2)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H27N3O3S2/c1-3-4-11-22-16-7-5-6-8-17(16)27(24,25)20-19(22)26-14-18(23)21-12-9-15(2)10-13-21/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeyJXTODROFBPYNRL-UHFFFAOYSA-N
MW409.58 g/mol
LogP3.34
Rot. Bonds5

About 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 8669473) has the molecular formula C19H27N3O3S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID8669473
Molecular FormulaC19H27N3O3S2
Molecular Weight409.58 g/mol
Exact Mass409.15
IUPAC Name2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCCCCN1C(SCC(=O)N2CCC(C)CC2)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H27N3O3S2/c1-3-4-11-22-16-7-5-6-8-17(16)27(24,25)20-19(22)26-14-18(23)21-12-9-15(2)10-13-21/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeyJXTODROFBPYNRL-UHFFFAOYSA-N
XLogP3.34
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-cyclopentylacetamide
CID 8669476
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 22589091
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-(2-chloro-4-methylphenyl)acetamide
CID 16804723
methyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate
CID 16956410
2-[(1,1-dioxo-4-propyl-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 16824588
(4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 53151462
3-butyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 3644807
N-(4-chlorophenyl)-2-[(4-ethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 22589413
2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 3221470
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 22589283
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-phenylacetamide
CID 22589263

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 8669473) is 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is CCCCN1C(SCC(=O)N2CCC(C)CC2)=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is JXTODROFBPYNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S2/c1-3-4-11-22-16-7-5-6-8-17(16)27(24,25)20-19(22)26-14-18(23)21-12-9-15(2)10-13-21/h5-8,15H,3-4,9-14H2,1-2H3.
What are the key properties of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 409.58 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 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]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 8669473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).