N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide

C18H22N2O4S — CID 119549392

IUPACN-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide
SMILESCS(=O)(=O)c1ccc(OCCC(=O)NCCc2ccc(N)cc2)cc1
InChIInChI=1S/C18H22N2O4S/c1-25(22,23)17-8-6-16(7-9-17)24-13-11-18(21)20-12-10-14-2-4-15(19)5-3-14/h2-9H,10-13,19H2,1H3,(H,20,21)
InChIKeyNKGLWXCMOWWADK-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.80
Rot. Bonds8

About N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide

N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide (PubChem CID 119549392) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide
PubChem CID119549392
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC NameN-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide
SMILESCS(=O)(=O)c1ccc(OCCC(=O)NCCc2ccc(N)cc2)cc1
InChIInChI=1S/C18H22N2O4S/c1-25(22,23)17-8-6-16(7-9-17)24-13-11-18(21)20-12-10-14-2-4-15(19)5-3-14/h2-9H,10-13,19H2,1H3,(H,20,21)
InChIKeyNKGLWXCMOWWADK-UHFFFAOYSA-N
XLogP1.80
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide;hydrochloride
CID 119549391
N-[2-(4-aminophenyl)ethyl]-5-(4-methylsulfonylphenoxy)pentanamide
CID 119548220
N-[2-(4-aminophenyl)ethyl]-3-(3,5-dimethylphenoxy)propanamide
CID 119548986
3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide
CID 106332599
N-[2-(4-aminophenoxy)ethyl]-3-(4-methylphenyl)propanamide
CID 84816880
N-[2-(4-aminophenyl)ethyl]-5-(4-bromophenoxy)pentanamide;hydrochloride
CID 119547618
N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid
CID 21150343
3-(4-aminophenoxy)-N-(3-methylbutyl)propanamide
CID 61090650
N-[2-(4-aminophenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 39384693
4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid
CID 119170534
N-[2-(4-aminophenyl)ethyl]-3-(2-methoxyphenoxy)propanamide;hydrochloride
CID 119548049
N-(3-amino-2-methylpropyl)-3-(4-methylsulfonylphenoxy)propanamide;hydrochloride
CID 119997074

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide (CID 119549392) is N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide is CS(=O)(=O)c1ccc(OCCC(=O)NCCc2ccc(N)cc2)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide?
The InChIKey is NKGLWXCMOWWADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-25(22,23)17-8-6-16(7-9-17)24-13-11-18(21)20-12-10-14-2-4-15(19)5-3-14/h2-9H,10-13,19H2,1H3,(H,20,21).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide?
N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide has a molecular weight of 362.45 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide is sourced from PubChem (CID 119549392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).