2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone

C14H17N3O3S2 — CID 18579931

IUPAC2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSC1=NS(=O)(=O)c2ccccc2N1)N1CCCCC1
InChIInChI=1S/C14H17N3O3S2/c18-13(17-8-4-1-5-9-17)10-21-14-15-11-6-2-3-7-12(11)22(19,20)16-14/h2-3,6-7H,1,4-5,8-10H2,(H,15,16)
InChIKeyNGEYETKFCCTXTJ-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.90
Rot. Bonds2

About 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone

2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 18579931) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
PubChem CID18579931
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC Name2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSC1=NS(=O)(=O)c2ccccc2N1)N1CCCCC1
InChIInChI=1S/C14H17N3O3S2/c18-13(17-8-4-1-5-9-17)10-21-14-15-11-6-2-3-7-12(11)22(19,20)16-14/h2-3,6-7H,1,4-5,8-10H2,(H,15,16)
InChIKeyNGEYETKFCCTXTJ-UHFFFAOYSA-N
XLogP1.90
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948859
N-(3,5-dimethylphenyl)-2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18579957
2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 16823433
N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 22588971
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone
CID 110225274
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 20902320
1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone
CID 112778036
4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-ethylpiperazine-1-carboxamide
CID 24733947
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550
2-(2-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 39965228
1-(azepan-1-yl)-2-naphthalen-2-ylsulfanylethanone
CID 56736237
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone
CID 20902319

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 18579931) is 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone is O=C(CSC1=NS(=O)(=O)c2ccccc2N1)N1CCCCC1.
What is the InChIKey of 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is NGEYETKFCCTXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c18-13(17-8-4-1-5-9-17)10-21-14-15-11-6-2-3-7-12(11)22(19,20)16-14/h2-3,6-7H,1,4-5,8-10H2,(H,15,16).
What are the key properties of 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 339.44 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 18579931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).