4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylbutan-1-amine

C13H26N2O2S — CID 115562859

IUPAC4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylbutan-1-amine
SMILESCCNCCCCS(=O)(=O)N1CC2CCCC2C1
InChIInChI=1S/C13H26N2O2S/c1-2-14-8-3-4-9-18(16,17)15-10-12-6-5-7-13(12)11-15/h12-14H,2-11H2,1H3
InChIKeyQTBFXOVKTMDYSV-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.44
Rot. Bonds7

About 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylbutan-1-amine

4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylbutan-1-amine (PubChem CID 115562859) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylbutan-1-amine.

Molecular Properties

Compound Name4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylbutan-1-amine
PubChem CID115562859
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylbutan-1-amine
SMILESCCNCCCCS(=O)(=O)N1CC2CCCC2C1
InChIInChI=1S/C13H26N2O2S/c1-2-14-8-3-4-9-18(16,17)15-10-12-6-5-7-13(12)11-15/h12-14H,2-11H2,1H3
InChIKeyQTBFXOVKTMDYSV-UHFFFAOYSA-N
XLogP1.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylpropan-1-amine
CID 113336371
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-methylbutan-1-amine
CID 113336375
N-ethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethanamine
CID 66371474
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)butanoic acid
CID 115559214
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)ethanamine
CID 115559716
N-(2-cyclobutylethyl)-4-(ethylamino)butane-1-sulfonamide
CID 113479488
2-[1-[2-(ethylamino)ethylsulfonyl]pyrrolidin-3-yl]ethanol
CID 114798317
N-[(1-butylsulfonylpiperidin-4-yl)methyl]ethanamine
CID 63878962
1-butylsulfonyl-N-methylazetidin-3-amine
CID 91812394
N-ethyl-2-(3-propoxypiperidin-1-yl)sulfonylethanamine
CID 54989669
N-[[1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)piperidin-2-yl]methyl]ethanamine
CID 115562927
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine
CID 82752302

Frequently Asked Questions

What is the IUPAC name of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylbutan-1-amine?
The IUPAC name of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylbutan-1-amine (CID 115562859) is 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylbutan-1-amine.
What is the SMILES notation for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylbutan-1-amine?
The canonical SMILES for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylbutan-1-amine is CCNCCCCS(=O)(=O)N1CC2CCCC2C1.
What is the InChIKey of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylbutan-1-amine?
The InChIKey is QTBFXOVKTMDYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-2-14-8-3-4-9-18(16,17)15-10-12-6-5-7-13(12)11-15/h12-14H,2-11H2,1H3.
What are the key properties of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylbutan-1-amine?
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylbutan-1-amine has a molecular weight of 274.43 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylbutan-1-amine is sourced from PubChem (CID 115562859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).