(2S)-2-but-3-enoxy-N-(4-chloro-2-fluorophenyl)sulfonylpropanamide

C13H15ClFNO4S — CID 95161451

IUPAC(2S)-2-but-3-enoxy-N-(4-chloro-2-fluorophenyl)sulfonylpropanamide
SMILESC=CCCO[C@@H](C)C(=O)NS(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H15ClFNO4S/c1-3-4-7-20-9(2)13(17)16-21(18,19)12-6-5-10(14)8-11(12)15/h3,5-6,8-9H,1,4,7H2,2H3,(H,16,17)/t9-/m0/s1
InChIKeyHNKIRSPSANUEJK-VIFPVBQESA-N
MW335.78 g/mol
LogP2.27
Rot. Bonds7

About (2S)-2-but-3-enoxy-N-(4-chloro-2-fluorophenyl)sulfonylpropanamide

(2S)-2-but-3-enoxy-N-(4-chloro-2-fluorophenyl)sulfonylpropanamide (PubChem CID 95161451) has the molecular formula C13H15ClFNO4S and a molecular weight of 335.78 g/mol. Its IUPAC name is (2S)-2-but-3-enoxy-N-(4-chloro-2-fluorophenyl)sulfonylpropanamide.

Molecular Properties

Compound Name(2S)-2-but-3-enoxy-N-(4-chloro-2-fluorophenyl)sulfonylpropanamide
PubChem CID95161451
Molecular FormulaC13H15ClFNO4S
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name(2S)-2-but-3-enoxy-N-(4-chloro-2-fluorophenyl)sulfonylpropanamide
SMILESC=CCCO[C@@H](C)C(=O)NS(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H15ClFNO4S/c1-3-4-7-20-9(2)13(17)16-21(18,19)12-6-5-10(14)8-11(12)15/h3,5-6,8-9H,1,4,7H2,2H3,(H,16,17)/t9-/m0/s1
InChIKeyHNKIRSPSANUEJK-VIFPVBQESA-N
XLogP2.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-but-3-enoxy-N-(4-chloro-2-fluorophenyl)sulfonylpropanamide?
The IUPAC name of (2S)-2-but-3-enoxy-N-(4-chloro-2-fluorophenyl)sulfonylpropanamide (CID 95161451) is (2S)-2-but-3-enoxy-N-(4-chloro-2-fluorophenyl)sulfonylpropanamide.
What is the SMILES notation for (2S)-2-but-3-enoxy-N-(4-chloro-2-fluorophenyl)sulfonylpropanamide?
The canonical SMILES for (2S)-2-but-3-enoxy-N-(4-chloro-2-fluorophenyl)sulfonylpropanamide is C=CCCO[C@@H](C)C(=O)NS(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of (2S)-2-but-3-enoxy-N-(4-chloro-2-fluorophenyl)sulfonylpropanamide?
The InChIKey is HNKIRSPSANUEJK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15ClFNO4S/c1-3-4-7-20-9(2)13(17)16-21(18,19)12-6-5-10(14)8-11(12)15/h3,5-6,8-9H,1,4,7H2,2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-but-3-enoxy-N-(4-chloro-2-fluorophenyl)sulfonylpropanamide?
(2S)-2-but-3-enoxy-N-(4-chloro-2-fluorophenyl)sulfonylpropanamide has a molecular weight of 335.78 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-but-3-enoxy-N-(4-chloro-2-fluorophenyl)sulfonylpropanamide is sourced from PubChem (CID 95161451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).