2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide

C10H21N3O2S — CID 115100972

IUPAC2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide
SMILESCCN1CCC(N2CCNCCS2(=O)=O)C1
InChIInChI=1S/C10H21N3O2S/c1-2-12-6-3-10(9-12)13-7-4-11-5-8-16(13,14)15/h10-11H,2-9H2,1H3
InChIKeySUPKGQGSPFSFOG-UHFFFAOYSA-N
MW247.36 g/mol
LogP-0.68
Rot. Bonds2

About 2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide

2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 115100972) has the molecular formula C10H21N3O2S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID115100972
Molecular FormulaC10H21N3O2S
Molecular Weight247.36 g/mol
Exact Mass247.14
IUPAC Name2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide
SMILESCCN1CCC(N2CCNCCS2(=O)=O)C1
InChIInChI=1S/C10H21N3O2S/c1-2-12-6-3-10(9-12)13-7-4-11-5-8-16(13,14)15/h10-11H,2-9H2,1H3
InChIKeySUPKGQGSPFSFOG-UHFFFAOYSA-N
XLogP-0.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide
CID 115100971
2-cyclopropyl-1,2,5-thiadiazocane 1,1-dioxide
CID 117015210
1-(1-ethylpiperidin-3-yl)piperazine
CID 52992040
2-pyrrolidin-2-yl-1,2,5-thiadiazepane 1,1-dioxide
CID 115101005
2-(azepan-4-yl)-1,2-thiazolidine 1,1-dioxide
CID 103655491
1-ethyl-4-(piperidin-4-ylmethyl)piperidine;hydrochloride
CID 86262794
2-amino-1-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone
CID 119900077
[1-(1-ethylpyrrolidin-3-yl)pyrrolidin-3-yl]methanol
CID 117005885
1-(1-ethylpyrrolidin-3-yl)piperidin-4-amine
CID 80552786
4-(2,2-dimethylpiperazin-1-yl)-1-ethylazepane
CID 65463327
2-(1-ethylpiperidin-4-yl)-3-piperazin-1-ylpropan-1-amine
CID 117239139
2-cyclopentyl-4-methyl-1,2,5-thiadiazepane 1,1-dioxide
CID 117016628

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide (CID 115100972) is 2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide is CCN1CCC(N2CCNCCS2(=O)=O)C1.
What is the InChIKey of 2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is SUPKGQGSPFSFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S/c1-2-12-6-3-10(9-12)13-7-4-11-5-8-16(13,14)15/h10-11H,2-9H2,1H3.
What are the key properties of 2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide?
2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 247.36 g/mol, XLogP of -0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 115100972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).