3-[(2-chlorophenyl)methylsulfonyl]-N-(2,2-dimethoxyethyl)propanamide

C14H20ClNO5S — CID 3419834

IUPAC3-[(2-chlorophenyl)methylsulfonyl]-N-(2,2-dimethoxyethyl)propanamide
SMILESCOC(CNC(=O)CCS(=O)(=O)Cc1ccccc1Cl)OC
InChIInChI=1S/C14H20ClNO5S/c1-20-14(21-2)9-16-13(17)7-8-22(18,19)10-11-5-3-4-6-12(11)15/h3-6,14H,7-10H2,1-2H3,(H,16,17)
InChIKeyQTUJYGKAOAGFKF-UHFFFAOYSA-N
MW349.84 g/mol
LogP1.38
Rot. Bonds9

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

3-[(2-chlorophenyl)methylsulfonyl]-N-(2,2-dimethoxyethyl)propanamide (PubChem CID 3419834) has the molecular formula C14H20ClNO5S and a molecular weight of 349.84 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfonyl]-N-(2,2-dimethoxyethyl)propanamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfonyl]-N-(2,2-dimethoxyethyl)propanamide
PubChem CID3419834
Molecular FormulaC14H20ClNO5S
Molecular Weight349.84 g/mol
Exact Mass349.08
IUPAC Name3-[(2-chlorophenyl)methylsulfonyl]-N-(2,2-dimethoxyethyl)propanamide
SMILESCOC(CNC(=O)CCS(=O)(=O)Cc1ccccc1Cl)OC
InChIInChI=1S/C14H20ClNO5S/c1-20-14(21-2)9-16-13(17)7-8-22(18,19)10-11-5-3-4-6-12(11)15/h3-6,14H,7-10H2,1-2H3,(H,16,17)
InChIKeyQTUJYGKAOAGFKF-UHFFFAOYSA-N
XLogP1.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfonyl]-N-(2,2-dimethoxyethyl)propanamide?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfonyl]-N-(2,2-dimethoxyethyl)propanamide (CID 3419834) is 3-[(2-chlorophenyl)methylsulfonyl]-N-(2,2-dimethoxyethyl)propanamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfonyl]-N-(2,2-dimethoxyethyl)propanamide?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfonyl]-N-(2,2-dimethoxyethyl)propanamide is COC(CNC(=O)CCS(=O)(=O)Cc1ccccc1Cl)OC.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfonyl]-N-(2,2-dimethoxyethyl)propanamide?
The InChIKey is QTUJYGKAOAGFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO5S/c1-20-14(21-2)9-16-13(17)7-8-22(18,19)10-11-5-3-4-6-12(11)15/h3-6,14H,7-10H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2-chlorophenyl)methylsulfonyl]-N-(2,2-dimethoxyethyl)propanamide?
3-[(2-chlorophenyl)methylsulfonyl]-N-(2,2-dimethoxyethyl)propanamide has a molecular weight of 349.84 g/mol, XLogP of 1.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfonyl]-N-(2,2-dimethoxyethyl)propanamide is sourced from PubChem (CID 3419834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).