3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride

C18H23ClN2O4S — CID 120610173

IUPAC3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride
SMILESCS(=O)(=O)CCOc1cccc(NC(=O)CCc2ccccc2N)c1.Cl
InChIInChI=1S/C18H22N2O4S.ClH/c1-25(22,23)12-11-24-16-7-4-6-15(13-16)20-18(21)10-9-14-5-2-3-8-17(14)19;/h2-8,13H,9-12,19H2,1H3,(H,20,21);1H
InChIKeyIAWUIWFPOFPMOH-UHFFFAOYSA-N
MW398.91 g/mol
LogP2.69
Rot. Bonds8

About 3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride

3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride (PubChem CID 120610173) has the molecular formula C18H23ClN2O4S and a molecular weight of 398.91 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride
PubChem CID120610173
Molecular FormulaC18H23ClN2O4S
Molecular Weight398.91 g/mol
Exact Mass398.11
IUPAC Name3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride
SMILESCS(=O)(=O)CCOc1cccc(NC(=O)CCc2ccccc2N)c1.Cl
InChIInChI=1S/C18H22N2O4S.ClH/c1-25(22,23)12-11-24-16-7-4-6-15(13-16)20-18(21)10-9-14-5-2-3-8-17(14)19;/h2-8,13H,9-12,19H2,1H3,(H,20,21);1H
InChIKeyIAWUIWFPOFPMOH-UHFFFAOYSA-N
XLogP2.69
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-N-[3-(2-phenoxyethoxy)phenyl]propanamide
CID 54795447
3-(2-aminophenyl)-N-[3-(2-ethoxyethoxy)phenyl]propanamide
CID 54795478
N-[3-[3-(2-aminophenyl)propanoylamino]phenyl]butanamide
CID 54795540
N-[3-(2-methylsulfonylethoxy)phenyl]-2-phenylsulfanylacetamide
CID 47091982
methyl 3-[4-[3-(2-aminophenyl)propanoylamino]phenoxy]propanoate
CID 120610132
3-(2-chlorophenyl)-N-[3-(2-methoxyethoxy)phenyl]propanamide
CID 17179095
2-amino-3-methyl-N-[3-(2-methylsulfonylethoxy)phenyl]pentanamide
CID 119763991
3-[3-(2-aminophenyl)propanoylamino]benzoic acid
CID 107272917
3-(2-aminophenyl)-N-[3-(propan-2-yloxymethyl)phenyl]propanamide;hydrochloride
CID 120609902
3-(2-aminophenyl)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 120608235
3-(2-aminophenyl)-N-(4-heptoxyphenyl)propanamide
CID 54795522
1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea
CID 60616101

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride (CID 120610173) is 3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride is CS(=O)(=O)CCOc1cccc(NC(=O)CCc2ccccc2N)c1.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride?
The InChIKey is IAWUIWFPOFPMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S.ClH/c1-25(22,23)12-11-24-16-7-4-6-15(13-16)20-18(21)10-9-14-5-2-3-8-17(14)19;/h2-8,13H,9-12,19H2,1H3,(H,20,21);1H.
What are the key properties of 3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride?
3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride has a molecular weight of 398.91 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride is sourced from PubChem (CID 120610173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).