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

C18H25N3O3S2 — CID 8669476

IUPAC2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-cyclopentylacetamide
SMILESCCCCN1C(SCC(=O)NC2CCCC2)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H25N3O3S2/c1-2-3-12-21-15-10-6-7-11-16(15)26(23,24)20-18(21)25-13-17(22)19-14-8-4-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,19,22)
InChIKeyUKBJPUZZCDOMHJ-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.14
Rot. Bonds6

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

2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-cyclopentylacetamide (PubChem CID 8669476) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-cyclopentylacetamide
PubChem CID8669476
Molecular FormulaC18H25N3O3S2
Molecular Weight395.55 g/mol
Exact Mass395.13
IUPAC Name2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-cyclopentylacetamide
SMILESCCCCN1C(SCC(=O)NC2CCCC2)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H25N3O3S2/c1-2-3-12-21-15-10-6-7-11-16(15)26(23,24)20-18(21)25-13-17(22)19-14-8-4-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,19,22)
InChIKeyUKBJPUZZCDOMHJ-UHFFFAOYSA-N
XLogP3.14
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-cyclopentylacetamide?
The IUPAC name of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-cyclopentylacetamide (CID 8669476) is 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-cyclopentylacetamide is CCCCN1C(SCC(=O)NC2CCCC2)=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-cyclopentylacetamide?
The InChIKey is UKBJPUZZCDOMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-2-3-12-21-15-10-6-7-11-16(15)26(23,24)20-18(21)25-13-17(22)19-14-8-4-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,19,22).
What are the key properties of 2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-cyclopentylacetamide?
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-cyclopentylacetamide has a molecular weight of 395.55 g/mol, XLogP of 3.14, 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-cyclopentylacetamide is sourced from PubChem (CID 8669476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).