3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C13H17N3O2S2 — CID 94948859

IUPAC3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(SCCN2CCCC2)Nc2ccccc21
InChIInChI=1S/C13H17N3O2S2/c17-20(18)12-6-2-1-5-11(12)14-13(15-20)19-10-9-16-7-3-4-8-16/h1-2,5-6H,3-4,7-10H2,(H,14,15)
InChIKeyWEQQKZBREFEYCR-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.99
Rot. Bonds3

About 3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 94948859) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID94948859
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(SCCN2CCCC2)Nc2ccccc21
InChIInChI=1S/C13H17N3O2S2/c17-20(18)12-6-2-1-5-11(12)14-13(15-20)19-10-9-16-7-3-4-8-16/h1-2,5-6H,3-4,7-10H2,(H,14,15)
InChIKeyWEQQKZBREFEYCR-UHFFFAOYSA-N
XLogP1.99
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18579957
2-(4-pyrrolidin-1-ylbutylsulfanyl)spiro[1H-quinazoline-4,1'-cyclopropane]
CID 169005099
methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 18580017
3-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 110225359
3-[(3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 92576395
3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 169443474
1-(2-phenylsulfanylethyl)piperidine;hydrochloride
CID 21317512
3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 92579228
3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine
CID 82213830
4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-ethylpiperazine-1-carboxamide
CID 24733947
ethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate
CID 22425605
2-[2-(3-benzylpyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride
CID 169005300

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 94948859) is 3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(SCCN2CCCC2)Nc2ccccc21.
What is the InChIKey of 3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is WEQQKZBREFEYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c17-20(18)12-6-2-1-5-11(12)14-13(15-20)19-10-9-16-7-3-4-8-16/h1-2,5-6H,3-4,7-10H2,(H,14,15).
What are the key properties of 3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 311.43 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 94948859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).