N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide

C14H21NO5S — CID 110607051

IUPACN-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide
SMILESCOc1ccc(CCNC(=O)CCS(C)(=O)=O)c(OC)c1
InChIInChI=1S/C14H21NO5S/c1-19-12-5-4-11(13(10-12)20-2)6-8-15-14(16)7-9-21(3,17)18/h4-5,10H,6-9H2,1-3H3,(H,15,16)
InChIKeyXZGJJNBWWOZWGX-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.80
Rot. Bonds8

About N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide

N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide (PubChem CID 110607051) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide
PubChem CID110607051
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC NameN-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide
SMILESCOc1ccc(CCNC(=O)CCS(C)(=O)=O)c(OC)c1
InChIInChI=1S/C14H21NO5S/c1-19-12-5-4-11(13(10-12)20-2)6-8-15-14(16)7-9-21(3,17)18/h4-5,10H,6-9H2,1-3H3,(H,15,16)
InChIKeyXZGJJNBWWOZWGX-UHFFFAOYSA-N
XLogP0.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide
CID 115168006
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide
CID 94687467
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methylsulfonylpropanamide
CID 131951038
N-[2-(2,4-dimethoxyphenyl)ethyl]-4-phenoxybutanamide
CID 110601484
4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid
CID 119182295
N-[3-(4-methoxyphenyl)propyl]-3-methylsulfonylpropanamide
CID 110627872
2-(4-chlorophenoxy)-N-[2-(2,4-dimethoxyphenyl)ethyl]acetamide
CID 110601482
N-[2-(2,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-5-oxopentanamide
CID 110615942
1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 110408905
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 110408765
3-[2-(2,4-dimethoxyphenyl)ethyl]-1,1-diethylurea
CID 110601497
N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905855

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide (CID 110607051) is N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide is COc1ccc(CCNC(=O)CCS(C)(=O)=O)c(OC)c1.
What is the InChIKey of N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide?
The InChIKey is XZGJJNBWWOZWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-19-12-5-4-11(13(10-12)20-2)6-8-15-14(16)7-9-21(3,17)18/h4-5,10H,6-9H2,1-3H3,(H,15,16).
What are the key properties of N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide?
N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide has a molecular weight of 315.39 g/mol, XLogP of 0.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 110607051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).