2-butan-2-ylsulfonyl-N-(cyclopentylmethyl)ethanamine

C12H25NO2S — CID 106512704

IUPAC2-butan-2-ylsulfonyl-N-(cyclopentylmethyl)ethanamine
SMILESCCC(C)S(=O)(=O)CCNCC1CCCC1
InChIInChI=1S/C12H25NO2S/c1-3-11(2)16(14,15)9-8-13-10-12-6-4-5-7-12/h11-13H,3-10H2,1-2H3
InChIKeyYPBLGICZQNWVLL-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.98
Rot. Bonds7

About 2-butan-2-ylsulfonyl-N-(cyclopentylmethyl)ethanamine

2-butan-2-ylsulfonyl-N-(cyclopentylmethyl)ethanamine (PubChem CID 106512704) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-butan-2-ylsulfonyl-N-(cyclopentylmethyl)ethanamine.

Molecular Properties

Compound Name2-butan-2-ylsulfonyl-N-(cyclopentylmethyl)ethanamine
PubChem CID106512704
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-butan-2-ylsulfonyl-N-(cyclopentylmethyl)ethanamine
SMILESCCC(C)S(=O)(=O)CCNCC1CCCC1
InChIInChI=1S/C12H25NO2S/c1-3-11(2)16(14,15)9-8-13-10-12-6-4-5-7-12/h11-13H,3-10H2,1-2H3
InChIKeyYPBLGICZQNWVLL-UHFFFAOYSA-N
XLogP1.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.98
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

2-butan-2-ylsulfonyl-N-(oxolan-2-ylmethyl)ethanamine
CID 106512734
N-[(1-methylpiperidin-4-yl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723502
N-(2-butan-2-ylsulfonylethyl)pentan-1-amine
CID 106512745
N-(cyclopentylmethyl)-3-methylsulfonylpropan-1-amine
CID 61342623
N-(cyclopentylmethyl)-3-methylbutan-1-amine
CID 43317373
N-[(3-chlorocyclopentyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106121423
N-(cyclopentylmethyl)-2-methylbutan-1-amine
CID 43370775
N-(cyclooctylmethyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 114207737
N-(cyclobutylmethyl)-3-methylsulfonylpropan-1-amine
CID 63190759
1-(cyclohexylmethylamino)pentan-3-ol
CID 115757169
2-ethylsulfonyl-N-[(3-methylcyclohexyl)methyl]ethanamine
CID 103710561
4-(cyclopentylmethylamino)-2-methylbutanoic acid
CID 115220780

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfonyl-N-(cyclopentylmethyl)ethanamine?
The IUPAC name of 2-butan-2-ylsulfonyl-N-(cyclopentylmethyl)ethanamine (CID 106512704) is 2-butan-2-ylsulfonyl-N-(cyclopentylmethyl)ethanamine.
What is the SMILES notation for 2-butan-2-ylsulfonyl-N-(cyclopentylmethyl)ethanamine?
The canonical SMILES for 2-butan-2-ylsulfonyl-N-(cyclopentylmethyl)ethanamine is CCC(C)S(=O)(=O)CCNCC1CCCC1.
What is the InChIKey of 2-butan-2-ylsulfonyl-N-(cyclopentylmethyl)ethanamine?
The InChIKey is YPBLGICZQNWVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-3-11(2)16(14,15)9-8-13-10-12-6-4-5-7-12/h11-13H,3-10H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfonyl-N-(cyclopentylmethyl)ethanamine?
2-butan-2-ylsulfonyl-N-(cyclopentylmethyl)ethanamine has a molecular weight of 247.40 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfonyl-N-(cyclopentylmethyl)ethanamine is sourced from PubChem (CID 106512704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).