N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide

C12H15NO4S — CID 115175667

IUPACN-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)C(C)=O)cc1
InChIInChI=1S/C12H15NO4S/c1-3-18(16,17)11-6-4-10(5-7-11)8-13-12(15)9(2)14/h4-7H,3,8H2,1-2H3,(H,13,15)
InChIKeyPDDWLGNVULWHBZ-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.69
Rot. Bonds5

About N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide

N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide (PubChem CID 115175667) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide
PubChem CID115175667
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)C(C)=O)cc1
InChIInChI=1S/C12H15NO4S/c1-3-18(16,17)11-6-4-10(5-7-11)8-13-12(15)9(2)14/h4-7H,3,8H2,1-2H3,(H,13,15)
InChIKeyPDDWLGNVULWHBZ-UHFFFAOYSA-N
XLogP0.69
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride
CID 115194677
1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea
CID 115192674
1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea
CID 110775349
1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea
CID 110775350
benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
CID 110784595
N-[(4-ethylsulfonylphenyl)methyl]cyclopropanamine
CID 71015787
1-[(4-ethylsulfonylphenyl)methylamino]ethanol
CID 175910689
N-[(4-ethylsulfonylphenyl)methyl]pyridine-2-carboxamide
CID 110794533
N-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine
CID 115263058
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide
CID 174934667
N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
CID 135136426
1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea
CID 166202270

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide (CID 115175667) is N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide is CCS(=O)(=O)c1ccc(CNC(=O)C(C)=O)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide?
The InChIKey is PDDWLGNVULWHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-3-18(16,17)11-6-4-10(5-7-11)8-13-12(15)9(2)14/h4-7H,3,8H2,1-2H3,(H,13,15).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide?
N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide has a molecular weight of 269.32 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide is sourced from PubChem (CID 115175667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).