N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-fluorophenyl]-N-ethylmethanesulfonamide

C15H18FNO4S — CID 22620952

IUPACN-[2-(3-cyclopropyl-3-oxopropanoyl)-5-fluorophenyl]-N-ethylmethanesulfonamide
SMILESCCN(c1cc(F)ccc1C(=O)CC(=O)C1CC1)S(C)(=O)=O
InChIInChI=1S/C15H18FNO4S/c1-3-17(22(2,20)21)13-8-11(16)6-7-12(13)15(19)9-14(18)10-4-5-10/h6-8,10H,3-5,9H2,1-2H3
InChIKeyWACALBJHYVNNKW-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.16
Rot. Bonds7

About N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-fluorophenyl]-N-ethylmethanesulfonamide

N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-fluorophenyl]-N-ethylmethanesulfonamide (PubChem CID 22620952) has the molecular formula C15H18FNO4S and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-fluorophenyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(3-cyclopropyl-3-oxopropanoyl)-5-fluorophenyl]-N-ethylmethanesulfonamide
PubChem CID22620952
Molecular FormulaC15H18FNO4S
Molecular Weight327.38 g/mol
Exact Mass327.09
IUPAC NameN-[2-(3-cyclopropyl-3-oxopropanoyl)-5-fluorophenyl]-N-ethylmethanesulfonamide
SMILESCCN(c1cc(F)ccc1C(=O)CC(=O)C1CC1)S(C)(=O)=O
InChIInChI=1S/C15H18FNO4S/c1-3-17(22(2,20)21)13-8-11(16)6-7-12(13)15(19)9-14(18)10-4-5-10/h6-8,10H,3-5,9H2,1-2H3
InChIKeyWACALBJHYVNNKW-UHFFFAOYSA-N
XLogP2.16
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-fluorophenyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-fluorophenyl]-N-ethylmethanesulfonamide (CID 22620952) is N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-fluorophenyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-fluorophenyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-fluorophenyl]-N-ethylmethanesulfonamide is CCN(c1cc(F)ccc1C(=O)CC(=O)C1CC1)S(C)(=O)=O.
What is the InChIKey of N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-fluorophenyl]-N-ethylmethanesulfonamide?
The InChIKey is WACALBJHYVNNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4S/c1-3-17(22(2,20)21)13-8-11(16)6-7-12(13)15(19)9-14(18)10-4-5-10/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-fluorophenyl]-N-ethylmethanesulfonamide?
N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-fluorophenyl]-N-ethylmethanesulfonamide has a molecular weight of 327.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-fluorophenyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 22620952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).