2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfonylbutanamide

C13H24N2O3S — CID 43515261

IUPAC2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(N)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C13H24N2O3S/c1-19(17,18)10-8-12(14)13(16)15-9-7-11-5-3-2-4-6-11/h5,12H,2-4,6-10,14H2,1H3,(H,15,16)
InChIKeyJZWJMVLBICEMDA-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.76
Rot. Bonds7

About 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfonylbutanamide

2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfonylbutanamide (PubChem CID 43515261) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfonylbutanamide
PubChem CID43515261
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(N)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C13H24N2O3S/c1-19(17,18)10-8-12(14)13(16)15-9-7-11-5-3-2-4-6-11/h5,12H,2-4,6-10,14H2,1H3,(H,15,16)
InChIKeyJZWJMVLBICEMDA-UHFFFAOYSA-N
XLogP0.76
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-(cyclohex-1-en-1-yl)ethyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798010
2-(cyclohexen-1-yl)-N-(2-methyl-2-methylsulfonylpropyl)acetamide
CID 71863315
(3R)-N-[2-(cyclohexen-1-yl)-2-methylpropyl]-1,1,5-trioxo-1,4-thiazinane-3-carboxamide
CID 138027038
N-[(1S)-cyclohex-3-en-1-yl]-3-methylsulfonylpropanamide
CID 164637863
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-methylsulfonylethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 45858920
4-(aminosulfonyl)-N-(1-cyclohex-1-en-1-ylethyl)butanamide
CID 56754408
N-[2-(1-cyclohexen-1-yl)ethyl]-(R)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986330
3-(cyclohexen-1-ylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
CID 57139183
2-[3-(Cyclohexen-1-yl)propanoylamino]-4-methylsulfanylbutanamide
CID 117749462
(2S)-2-[[2-amino-3-(cyclohexen-1-yl)propanoyl]amino]-4-methylsulfanylbutanamide
CID 117749487
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfanylbutanamide
CID 22691837
N-[2-(cyclohexen-1-yl)ethyl]-3-piperazin-1-ylsulfonylpropanamide
CID 24253567

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfonylbutanamide (CID 43515261) is 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfonylbutanamide is CS(=O)(=O)CCC(N)C(=O)NCCC1=CCCCC1.
What is the InChIKey of 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfonylbutanamide?
The InChIKey is JZWJMVLBICEMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-19(17,18)10-8-12(14)13(16)15-9-7-11-5-3-2-4-6-11/h5,12H,2-4,6-10,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfonylbutanamide?
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfonylbutanamide has a molecular weight of 288.41 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 43515261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).