3-[butyl(methylsulfonyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C16H30N2O3S — CID 113136647

IUPAC3-[butyl(methylsulfonyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCCCCN(CCC(=O)NCCC1=CCCCC1)S(C)(=O)=O
InChIInChI=1S/C16H30N2O3S/c1-3-4-13-18(22(2,20)21)14-11-16(19)17-12-10-15-8-6-5-7-9-15/h8H,3-7,9-14H2,1-2H3,(H,17,19)
InChIKeyTXOSZOSJODKNQL-UHFFFAOYSA-N
MW330.49 g/mol
LogP2.44
Rot. Bonds10

About 3-[butyl(methylsulfonyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

3-[butyl(methylsulfonyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 113136647) has the molecular formula C16H30N2O3S and a molecular weight of 330.49 g/mol. Its IUPAC name is 3-[butyl(methylsulfonyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[butyl(methylsulfonyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID113136647
Molecular FormulaC16H30N2O3S
Molecular Weight330.49 g/mol
Exact Mass330.20
IUPAC Name3-[butyl(methylsulfonyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCCCCN(CCC(=O)NCCC1=CCCCC1)S(C)(=O)=O
InChIInChI=1S/C16H30N2O3S/c1-3-4-13-18(22(2,20)21)14-11-16(19)17-12-10-15-8-6-5-7-9-15/h8H,3-7,9-14H2,1-2H3,(H,17,19)
InChIKeyTXOSZOSJODKNQL-UHFFFAOYSA-N
XLogP2.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[butyl(methylsulfonyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of 3-[butyl(methylsulfonyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 113136647) is 3-[butyl(methylsulfonyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-[butyl(methylsulfonyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for 3-[butyl(methylsulfonyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is CCCCN(CCC(=O)NCCC1=CCCCC1)S(C)(=O)=O.
What is the InChIKey of 3-[butyl(methylsulfonyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is TXOSZOSJODKNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3S/c1-3-4-13-18(22(2,20)21)14-11-16(19)17-12-10-15-8-6-5-7-9-15/h8H,3-7,9-14H2,1-2H3,(H,17,19).
What are the key properties of 3-[butyl(methylsulfonyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
3-[butyl(methylsulfonyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 330.49 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methylsulfonyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 113136647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).