3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C13H21ClN2O2S2 — CID 119989567

IUPAC3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCCc1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)s1.Cl
InChIInChI=1S/C13H20N2O2S2.ClH/c1-2-12-5-6-13(18-12)19(16,17)15-8-7-10-3-4-11(9-15)14-10;/h5-6,10-11,14H,2-4,7-9H2,1H3;1H
InChIKeyPGAWOZSQXUMWKX-UHFFFAOYSA-N
MW336.91 g/mol
LogP2.25
Rot. Bonds3

About 3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 119989567) has the molecular formula C13H21ClN2O2S2 and a molecular weight of 336.91 g/mol. Its IUPAC name is 3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID119989567
Molecular FormulaC13H21ClN2O2S2
Molecular Weight336.91 g/mol
Exact Mass336.07
IUPAC Name3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCCc1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)s1.Cl
InChIInChI=1S/C13H20N2O2S2.ClH/c1-2-12-5-6-13(18-12)19(16,17)15-8-7-10-3-4-11(9-15)14-10;/h5-6,10-11,14H,2-4,7-9H2,1H3;1H
InChIKeyPGAWOZSQXUMWKX-UHFFFAOYSA-N
XLogP2.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)thiophen-2-yl]ethyl]acetamide;hydrochloride
CID 119989352
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(3S,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
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CID 135090321
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CID 121146791
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CID 90522198

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 119989567) is 3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is CCc1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)s1.Cl.
What is the InChIKey of 3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is PGAWOZSQXUMWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2.ClH/c1-2-12-5-6-13(18-12)19(16,17)15-8-7-10-3-4-11(9-15)14-10;/h5-6,10-11,14H,2-4,7-9H2,1H3;1H.
What are the key properties of 3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 336.91 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 119989567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).