2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide

C12H25N3O2S — CID 115101151

IUPAC2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESCCN1CCCC1N1CCNCC(C)(C)S1(=O)=O
InChIInChI=1S/C12H25N3O2S/c1-4-14-8-5-6-11(14)15-9-7-13-10-12(2,3)18(15,16)17/h11,13H,4-10H2,1-3H3
InChIKeyVWBOABWDDISMCM-UHFFFAOYSA-N
MW275.42 g/mol
LogP0.44
Rot. Bonds2

About 2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide

2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 115101151) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID115101151
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESCCN1CCCC1N1CCNCC(C)(C)S1(=O)=O
InChIInChI=1S/C12H25N3O2S/c1-4-14-8-5-6-11(14)15-9-7-13-10-12(2,3)18(15,16)17/h11,13H,4-10H2,1-3H3
InChIKeyVWBOABWDDISMCM-UHFFFAOYSA-N
XLogP0.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7,7-dimethyl-2-(thian-2-yl)-1,2,5-thiadiazepane 1,1-dioxide
CID 115101155
7,7-dimethyl-2-(piperidin-4-ylmethyl)-1,2,5-thiadiazepane 1,1-dioxide
CID 115101135
7,7-dimethyl-2-[(1-methylpiperidin-4-yl)methyl]-1,2,5-thiadiazepane 1,1-dioxide
CID 115101136
1-(1-ethylpiperidin-2-yl)-1,4-diazepane
CID 115100694
6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one
CID 115100535
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylpyrrolidine-3-carboxamide
CID 63138600
1-(cyclopentylmethyl)-2-ethyl-2-methylpiperazine
CID 64832354
2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide
CID 115100972
4-(2,2-dimethylpiperazin-1-yl)-1-ethylazepane
CID 65463327
1-ethyl-2-propylpyrrolidine;hydrofluoride
CID 175875195
ethane;1-ethyl-2-propylpyrrolidine
CID 143005022
2-cyclopropyl-1,2,5-thiadiazocane 1,1-dioxide
CID 117015210

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide (CID 115101151) is 2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide is CCN1CCCC1N1CCNCC(C)(C)S1(=O)=O.
What is the InChIKey of 2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is VWBOABWDDISMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-4-14-8-5-6-11(14)15-9-7-13-10-12(2,3)18(15,16)17/h11,13H,4-10H2,1-3H3.
What are the key properties of 2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide?
2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 275.42 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 115101151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).