3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide

C13H21N3O4S — CID 106332599

IUPAC3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide
SMILESCS(=O)(=O)NCCCNC(=O)CCOc1ccc(N)cc1
InChIInChI=1S/C13H21N3O4S/c1-21(18,19)16-9-2-8-15-13(17)7-10-20-12-5-3-11(14)4-6-12/h3-6,16H,2,7-10,14H2,1H3,(H,15,17)
InChIKeyZLBZXYYSSSPPPW-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.09
Rot. Bonds9

About 3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide

3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide (PubChem CID 106332599) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide.

Molecular Properties

Compound Name3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide
PubChem CID106332599
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC Name3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide
SMILESCS(=O)(=O)NCCCNC(=O)CCOc1ccc(N)cc1
InChIInChI=1S/C13H21N3O4S/c1-21(18,19)16-9-2-8-15-13(17)7-10-20-12-5-3-11(14)4-6-12/h3-6,16H,2,7-10,14H2,1H3,(H,15,17)
InChIKeyZLBZXYYSSSPPPW-UHFFFAOYSA-N
XLogP0.09
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid
CID 21150343
N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide
CID 119549392
3-(4-aminophenoxy)-N-pent-4-ynylpropanamide
CID 106219813
3-(4-aminophenoxy)-N-(3-methylbutyl)propanamide
CID 61090650
N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide;hydrochloride
CID 119549391
3-(4-aminophenoxy)-N-(3-hydroxybutyl)propanamide
CID 64929581
3-(4-aminophenoxy)-N-(2-propan-2-yloxyethyl)propanamide
CID 104758179
N-[2-(4-aminophenyl)ethyl]-5-(4-methylsulfonylphenoxy)pentanamide
CID 119548220
1-(4-aminophenyl)-3-[3-(methanesulfonamido)propyl]urea
CID 106340062
ethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid
CID 20833927
3-(2-aminophenyl)-N-[3-(methanesulfonamido)propyl]propanamide
CID 107329565
3-(4-aminophenoxy)-N-(2-cyclopentylethyl)propanamide
CID 61102913

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide?
The IUPAC name of 3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide (CID 106332599) is 3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide.
What is the SMILES notation for 3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide?
The canonical SMILES for 3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide is CS(=O)(=O)NCCCNC(=O)CCOc1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide?
The InChIKey is ZLBZXYYSSSPPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-21(18,19)16-9-2-8-15-13(17)7-10-20-12-5-3-11(14)4-6-12/h3-6,16H,2,7-10,14H2,1H3,(H,15,17).
What are the key properties of 3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide?
3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide has a molecular weight of 315.39 g/mol, XLogP of 0.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide is sourced from PubChem (CID 106332599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).