3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide

C19H27FN2O3S — CID 113137549

IUPAC3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide
SMILESCS(=O)(=O)N(CCC(=O)NCc1ccccc1F)CCC1=CCCCC1
InChIInChI=1S/C19H27FN2O3S/c1-26(24,25)22(13-11-16-7-3-2-4-8-16)14-12-19(23)21-15-17-9-5-6-10-18(17)20/h5-7,9-10H,2-4,8,11-15H2,1H3,(H,21,23)
InChIKeyCPLKSUZGZUNWES-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.98
Rot. Bonds9

About 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide

3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide (PubChem CID 113137549) has the molecular formula C19H27FN2O3S and a molecular weight of 382.50 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide
PubChem CID113137549
Molecular FormulaC19H27FN2O3S
Molecular Weight382.50 g/mol
Exact Mass382.17
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide
SMILESCS(=O)(=O)N(CCC(=O)NCc1ccccc1F)CCC1=CCCCC1
InChIInChI=1S/C19H27FN2O3S/c1-26(24,25)22(13-11-16-7-3-2-4-8-16)14-12-19(23)21-15-17-9-5-6-10-18(17)20/h5-7,9-10H,2-4,8,11-15H2,1H3,(H,21,23)
InChIKeyCPLKSUZGZUNWES-UHFFFAOYSA-N
XLogP2.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-fluorophenyl)ethyl-methylsulfonylamino]-N-[(4-fluorophenyl)methyl]propanamide
CID 113140274
2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(2-fluorophenyl)acetamide
CID 113149178
N-[(2-fluorophenyl)methyl]-3-[(2-methylphenyl)methyl-methylsulfonylamino]propanamide
CID 113138770
N-[2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]ethyl]-4-fluorobenzamide
CID 113065900
N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-2-(2-fluorophenyl)acetamide
CID 113053081
3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-ethyl-N-phenylpropanamide
CID 113137588
N-[(2-fluorophenyl)methyl]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 113151835
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 113116736
3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[(2-methylphenyl)methyl]propanamide
CID 113139312
3-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]propanamide
CID 113143416
N-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113137529
N-[2-(2-fluorophenyl)ethyl]-3-[methylsulfonyl(prop-2-enyl)amino]propanamide
CID 113136483

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide (CID 113137549) is 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide is CS(=O)(=O)N(CCC(=O)NCc1ccccc1F)CCC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide?
The InChIKey is CPLKSUZGZUNWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O3S/c1-26(24,25)22(13-11-16-7-3-2-4-8-16)14-12-19(23)21-15-17-9-5-6-10-18(17)20/h5-7,9-10H,2-4,8,11-15H2,1H3,(H,21,23).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide?
3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide has a molecular weight of 382.50 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 113137549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).