3-[(2-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide

C13H18ClNO4S — CID 3659643

IUPAC3-[(2-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCS(=O)(=O)Cc1ccccc1Cl
InChIInChI=1S/C13H18ClNO4S/c1-19-8-7-15-13(16)6-9-20(17,18)10-11-4-2-3-5-12(11)14/h2-5H,6-10H2,1H3,(H,15,16)
InChIKeyISRYFSSDEPORAZ-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.41
Rot. Bonds8

About 3-[(2-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide

3-[(2-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide (PubChem CID 3659643) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide
PubChem CID3659643
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name3-[(2-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCS(=O)(=O)Cc1ccccc1Cl
InChIInChI=1S/C13H18ClNO4S/c1-19-8-7-15-13(16)6-9-20(17,18)10-11-4-2-3-5-12(11)14/h2-5H,6-10H2,1H3,(H,15,16)
InChIKeyISRYFSSDEPORAZ-UHFFFAOYSA-N
XLogP1.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.41
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-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide (CID 3659643) is 3-[(2-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCS(=O)(=O)Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide?
The InChIKey is ISRYFSSDEPORAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-19-8-7-15-13(16)6-9-20(17,18)10-11-4-2-3-5-12(11)14/h2-5H,6-10H2,1H3,(H,15,16).
What are the key properties of 3-[(2-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide?
3-[(2-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide has a molecular weight of 319.81 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 3659643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).