N-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propanamide

C18H19ClFNO4S — CID 70820465

IUPACN-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propanamide
SMILESCS(=O)(=O)c1ccccc1CCC(=O)NCCOc1cc(F)ccc1Cl
InChIInChI=1S/C18H19ClFNO4S/c1-26(23,24)17-5-3-2-4-13(17)6-9-18(22)21-10-11-25-16-12-14(20)7-8-15(16)19/h2-5,7-8,12H,6,9-11H2,1H3,(H,21,22)
InChIKeyZGWQBZYUIRYNHU-UHFFFAOYSA-N
MW399.87 g/mol
LogP3.01
Rot. Bonds8

About N-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propanamide

N-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propanamide (PubChem CID 70820465) has the molecular formula C18H19ClFNO4S and a molecular weight of 399.87 g/mol. Its IUPAC name is N-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propanamide
PubChem CID70820465
Molecular FormulaC18H19ClFNO4S
Molecular Weight399.87 g/mol
Exact Mass399.07
IUPAC NameN-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propanamide
SMILESCS(=O)(=O)c1ccccc1CCC(=O)NCCOc1cc(F)ccc1Cl
InChIInChI=1S/C18H19ClFNO4S/c1-26(23,24)17-5-3-2-4-13(17)6-9-18(22)21-10-11-25-16-12-14(20)7-8-15(16)19/h2-5,7-8,12H,6,9-11H2,1H3,(H,21,22)
InChIKeyZGWQBZYUIRYNHU-UHFFFAOYSA-N
XLogP3.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.01
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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Related Compounds

N-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propan-1-amine
CID 144096985
N-[2-(2-chloro-5-fluorophenoxy)ethyl]-2-(2-methylsulfonylphenyl)ethanamine
CID 144096995
2-(2-chloro-5-fluorophenoxy)-N-[(5-chloro-2-methylsulfonylphenyl)methyl]ethanamine;hydrochloride
CID 145963761
2-(2-chloro-5-fluorophenoxy)-N-[(2-methylsulfonylphenyl)methyl]ethanamine;hydrochloride
CID 145967270
N-[2-(2-chloro-5-fluorophenoxy)ethyl]-1-(2-methylsulfonylphenyl)ethanamine;hydrochloride
CID 145963832
N-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 9171522
N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 155544180
N-[2-(4-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 155518764
2-(benzenesulfonyl)-N-[2-(2-chlorophenoxy)ethyl]-2-methylpropanamide
CID 155544182
2-(2-chloro-5-fluorophenoxy)-N-[(2-methylsulfonylphenyl)methyl]ethanamine
CID 49832187
2-(2-chloro-5-fluorophenoxy)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 70820422
N-[2-(2-chloro-5-fluorophenoxy)ethyl]-1-(2-methylsulfonylphenyl)ethanamine
CID 70820426

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propanamide?
The IUPAC name of N-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propanamide (CID 70820465) is N-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propanamide?
The canonical SMILES for N-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propanamide is CS(=O)(=O)c1ccccc1CCC(=O)NCCOc1cc(F)ccc1Cl.
What is the InChIKey of N-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propanamide?
The InChIKey is ZGWQBZYUIRYNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO4S/c1-26(23,24)17-5-3-2-4-13(17)6-9-18(22)21-10-11-25-16-12-14(20)7-8-15(16)19/h2-5,7-8,12H,6,9-11H2,1H3,(H,21,22).
What are the key properties of N-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propanamide?
N-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propanamide has a molecular weight of 399.87 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 70820465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).