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

C12H24N2O2S — CID 113336375

IUPAC4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-methylbutan-1-amine
SMILESCNCCCCS(=O)(=O)N1CC2CCCC2C1
InChIInChI=1S/C12H24N2O2S/c1-13-7-2-3-8-17(15,16)14-9-11-5-4-6-12(11)10-14/h11-13H,2-10H2,1H3
InChIKeyGFLZVFCMGVFYSP-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.05
Rot. Bonds6

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

4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-methylbutan-1-amine (PubChem CID 113336375) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-methylbutan-1-amine
PubChem CID113336375
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-methylbutan-1-amine
SMILESCNCCCCS(=O)(=O)N1CC2CCCC2C1
InChIInChI=1S/C12H24N2O2S/c1-13-7-2-3-8-17(15,16)14-9-11-5-4-6-12(11)10-14/h11-13H,2-10H2,1H3
InChIKeyGFLZVFCMGVFYSP-UHFFFAOYSA-N
XLogP1.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.05
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

4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylbutan-1-amine
CID 115562859
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)butanoic acid
CID 115559214
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)ethanamine
CID 115559716
1-butylsulfonyl-N-methylazetidin-3-amine
CID 91812394
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine
CID 60841189
N-methyl-3-(3-methylcyclohexyl)sulfonylpropan-1-amine
CID 64676229
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(methylamino)propan-1-one
CID 115559774
N-(1-cyclopentylethyl)-4-(methylamino)butane-1-sulfonamide
CID 106066011
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-methylethanamine
CID 54974113
N-methyl-2-morpholin-4-ylsulfonylethanamine
CID 59686763
N-(3-ethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide
CID 114141536

Frequently Asked Questions

What is the IUPAC name of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-methylbutan-1-amine?
The IUPAC name of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-methylbutan-1-amine (CID 113336375) is 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-methylbutan-1-amine.
What is the SMILES notation for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-methylbutan-1-amine?
The canonical SMILES for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-methylbutan-1-amine is CNCCCCS(=O)(=O)N1CC2CCCC2C1.
What is the InChIKey of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-methylbutan-1-amine?
The InChIKey is GFLZVFCMGVFYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-13-7-2-3-8-17(15,16)14-9-11-5-4-6-12(11)10-14/h11-13H,2-10H2,1H3.
What are the key properties of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-methylbutan-1-amine?
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-methylbutan-1-amine has a molecular weight of 260.40 g/mol, XLogP of 1.05, 6 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-methylbutan-1-amine is sourced from PubChem (CID 113336375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).