3-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-(3-methoxypropyl)propanamide

C14H19ClFNO4S — CID 4177501

IUPAC3-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)CCS(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C14H19ClFNO4S/c1-21-7-2-6-17-14(18)5-8-22(19,20)10-11-3-4-12(16)9-13(11)15/h3-4,9H,2,5-8,10H2,1H3,(H,17,18)
InChIKeyRAAWBJGYKLGMQL-UHFFFAOYSA-N
MW351.83 g/mol
LogP1.94
Rot. Bonds9

About 3-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-(3-methoxypropyl)propanamide

3-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-(3-methoxypropyl)propanamide (PubChem CID 4177501) has the molecular formula C14H19ClFNO4S and a molecular weight of 351.83 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-(3-methoxypropyl)propanamide
PubChem CID4177501
Molecular FormulaC14H19ClFNO4S
Molecular Weight351.83 g/mol
Exact Mass351.07
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)CCS(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C14H19ClFNO4S/c1-21-7-2-6-17-14(18)5-8-22(19,20)10-11-3-4-12(16)9-13(11)15/h3-4,9H,2,5-8,10H2,1H3,(H,17,18)
InChIKeyRAAWBJGYKLGMQL-UHFFFAOYSA-N
XLogP1.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-(3-methoxypropyl)propanamide?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-(3-methoxypropyl)propanamide (CID 4177501) is 3-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-(3-methoxypropyl)propanamide?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-(3-methoxypropyl)propanamide is COCCCNC(=O)CCS(=O)(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-(3-methoxypropyl)propanamide?
The InChIKey is RAAWBJGYKLGMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO4S/c1-21-7-2-6-17-14(18)5-8-22(19,20)10-11-3-4-12(16)9-13(11)15/h3-4,9H,2,5-8,10H2,1H3,(H,17,18).
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-(3-methoxypropyl)propanamide?
3-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-(3-methoxypropyl)propanamide has a molecular weight of 351.83 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 4177501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).