2-but-2-enylsulfonyl-N-(4-ethylphenyl)propanamide

C15H21NO3S — CID 76865501

IUPAC2-but-2-enylsulfonyl-N-(4-ethylphenyl)propanamide
SMILESCC=CCS(=O)(=O)C(C)C(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C15H21NO3S/c1-4-6-11-20(18,19)12(3)15(17)16-14-9-7-13(5-2)8-10-14/h4,6-10,12H,5,11H2,1-3H3,(H,16,17)
InChIKeyIIQCWWRLYUPXQJ-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.57
Rot. Bonds6

About 2-but-2-enylsulfonyl-N-(4-ethylphenyl)propanamide

2-but-2-enylsulfonyl-N-(4-ethylphenyl)propanamide (PubChem CID 76865501) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-but-2-enylsulfonyl-N-(4-ethylphenyl)propanamide.

Molecular Properties

Compound Name2-but-2-enylsulfonyl-N-(4-ethylphenyl)propanamide
PubChem CID76865501
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-but-2-enylsulfonyl-N-(4-ethylphenyl)propanamide
SMILESCC=CCS(=O)(=O)C(C)C(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C15H21NO3S/c1-4-6-11-20(18,19)12(3)15(17)16-14-9-7-13(5-2)8-10-14/h4,6-10,12H,5,11H2,1-3H3,(H,16,17)
InChIKeyIIQCWWRLYUPXQJ-UHFFFAOYSA-N
XLogP2.57
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.57
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

(2S)-N-(4-ethylphenyl)-2-(oxan-4-ylmethylsulfonyl)propanamide
CID 95980806
N-[4-(aminomethyl)phenyl]-2-(2-methylbutylsulfonyl)propanamide
CID 107767176
(2S)-2-benzylsulfonyl-N-phenylpropanamide
CID 51983101
N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfonyl)propanamide
CID 107767414
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4-ethylphenyl)propanamide
CID 24537281
(2S)-2-bromo-N-(4-ethylphenyl)butanamide
CID 51659893
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-ethylphenyl)propanamide
CID 1265335
2-(4-ethyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 132658835
2-(4-chloro-N-methylsulfonylanilino)-N-(4-ethylphenyl)propanamide
CID 2968377
ethane;N-(4-ethylphenyl)-4-methyl-2-(methylamino)pentanamide;molecular hydrogen
CID 142243925
N-(4-ethylphenyl)-2-[3-(1-phenyltetrazol-5-yl)propylsulfonyl]propanamide
CID 47049486
2-methylsulfonyl-N-[4-(propylaminomethyl)phenyl]propanamide
CID 106910339

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enylsulfonyl-N-(4-ethylphenyl)propanamide?
The IUPAC name of 2-but-2-enylsulfonyl-N-(4-ethylphenyl)propanamide (CID 76865501) is 2-but-2-enylsulfonyl-N-(4-ethylphenyl)propanamide.
What is the SMILES notation for 2-but-2-enylsulfonyl-N-(4-ethylphenyl)propanamide?
The canonical SMILES for 2-but-2-enylsulfonyl-N-(4-ethylphenyl)propanamide is CC=CCS(=O)(=O)C(C)C(=O)Nc1ccc(CC)cc1.
What is the InChIKey of 2-but-2-enylsulfonyl-N-(4-ethylphenyl)propanamide?
The InChIKey is IIQCWWRLYUPXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-4-6-11-20(18,19)12(3)15(17)16-14-9-7-13(5-2)8-10-14/h4,6-10,12H,5,11H2,1-3H3,(H,16,17).
What are the key properties of 2-but-2-enylsulfonyl-N-(4-ethylphenyl)propanamide?
2-but-2-enylsulfonyl-N-(4-ethylphenyl)propanamide has a molecular weight of 295.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enylsulfonyl-N-(4-ethylphenyl)propanamide is sourced from PubChem (CID 76865501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).