2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone

C12H24N2O3S — CID 114236177

IUPAC2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone
SMILESCC(N)CCCCS(=O)(=O)CC(=O)N1CCCC1
InChIInChI=1S/C12H24N2O3S/c1-11(13)6-2-5-9-18(16,17)10-12(15)14-7-3-4-8-14/h11H,2-10,13H2,1H3
InChIKeyPMPWWMPSIOIAGD-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.54
Rot. Bonds7

About 2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone

2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone (PubChem CID 114236177) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone
PubChem CID114236177
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone
SMILESCC(N)CCCCS(=O)(=O)CC(=O)N1CCCC1
InChIInChI=1S/C12H24N2O3S/c1-11(13)6-2-5-9-18(16,17)10-12(15)14-7-3-4-8-14/h11H,2-10,13H2,1H3
InChIKeyPMPWWMPSIOIAGD-UHFFFAOYSA-N
XLogP0.54
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone
CID 82181869
2-(3-hydroxypropylsulfonyl)-1-piperidin-1-ylethanone
CID 82181863
2-(4-aminobutan-2-ylsulfonyl)-1-piperidin-1-ylethanone
CID 81195027
methyl 2-(4-aminopentylsulfonyl)acetate
CID 64675170
2-(3-aminopentan-2-ylsulfonyl)-1-pyrrolidin-1-ylethanone
CID 114236172
1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 119595149
1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid
CID 103803395
(3R)-3-amino-1-piperidin-1-ylbutan-1-one
CID 59102647
2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone
CID 66232817
5-amino-1-(1,4-diazepan-1-yl)hexan-1-one
CID 82848388
5-amino-1-(8-azaspiro[4.5]decan-8-yl)hexan-1-one
CID 82852237
2-(3-aminopropylsulfonyl)-1-morpholin-4-ylethanone
CID 79015170

Frequently Asked Questions

What is the IUPAC name of 2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone (CID 114236177) is 2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone is CC(N)CCCCS(=O)(=O)CC(=O)N1CCCC1.
What is the InChIKey of 2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone?
The InChIKey is PMPWWMPSIOIAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-11(13)6-2-5-9-18(16,17)10-12(15)14-7-3-4-8-14/h11H,2-10,13H2,1H3.
What are the key properties of 2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone?
2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone has a molecular weight of 276.40 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 114236177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).