3-(3-acetyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C20H28N2O4S — CID 113145310

IUPAC3-(3-acetyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCC(=O)c1cccc(N(CCC(=O)NCCC2=CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C20H28N2O4S/c1-16(23)18-9-6-10-19(15-18)22(27(2,25)26)14-12-20(24)21-13-11-17-7-4-3-5-8-17/h6-7,9-10,15H,3-5,8,11-14H2,1-2H3,(H,21,24)
InChIKeyGDWLRXLIKQOTSY-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.05
Rot. Bonds9

About 3-(3-acetyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide

3-(3-acetyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 113145310) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 3-(3-acetyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-acetyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID113145310
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name3-(3-acetyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCC(=O)c1cccc(N(CCC(=O)NCCC2=CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C20H28N2O4S/c1-16(23)18-9-6-10-19(15-18)22(27(2,25)26)14-12-20(24)21-13-11-17-7-4-3-5-8-17/h6-7,9-10,15H,3-5,8,11-14H2,1-2H3,(H,21,24)
InChIKeyGDWLRXLIKQOTSY-UHFFFAOYSA-N
XLogP3.05
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 113144180
N-[2-(cyclohexen-1-yl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide
CID 47001011
N-[2-(3-acetyl-N-methylsulfonylanilino)ethyl]pentanamide
CID 113070961
3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 113145325
3-(N-acetyl-3-fluoroanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 113132345
N-[2-(cyclohexen-1-yl)ethyl]-3-(N-ethylanilino)propanamide
CID 109014714
N-[2-(cyclohexen-1-yl)ethyl]-3-[cyclohexyl(methylsulfonyl)amino]propanamide
CID 113137374
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylamino)-N-methylsulfonylanilino]acetamide
CID 113156112
N'-(3-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 108984198
N-[2-(3-acetyl-N-methylsulfonylanilino)ethyl]-2-(3-methylphenyl)acetamide
CID 113070993
3-(3-acetyl-N-methylsulfonylanilino)-N-(4-ethylphenyl)propanamide
CID 113145358
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide
CID 2175357

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of 3-(3-acetyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 113145310) is 3-(3-acetyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-(3-acetyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for 3-(3-acetyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide is CC(=O)c1cccc(N(CCC(=O)NCCC2=CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of 3-(3-acetyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is GDWLRXLIKQOTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-16(23)18-9-6-10-19(15-18)22(27(2,25)26)14-12-20(24)21-13-11-17-7-4-3-5-8-17/h6-7,9-10,15H,3-5,8,11-14H2,1-2H3,(H,21,24).
What are the key properties of 3-(3-acetyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
3-(3-acetyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 392.52 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 113145310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).