2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide

C13H18N2O3S2 — CID 106425681

IUPAC2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide
SMILESC#CCSCCNS(=O)(=O)CCOc1ccc(N)cc1
InChIInChI=1S/C13H18N2O3S2/c1-2-9-19-10-7-15-20(16,17)11-8-18-13-5-3-12(14)4-6-13/h1,3-6,15H,7-11,14H2
InChIKeyPKEYZBJPUPZAJP-UHFFFAOYSA-N
MW314.43 g/mol
LogP0.93
Rot. Bonds9

About 2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide

2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide (PubChem CID 106425681) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide
PubChem CID106425681
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide
SMILESC#CCSCCNS(=O)(=O)CCOc1ccc(N)cc1
InChIInChI=1S/C13H18N2O3S2/c1-2-9-19-10-7-15-20(16,17)11-8-18-13-5-3-12(14)4-6-13/h1,3-6,15H,7-11,14H2
InChIKeyPKEYZBJPUPZAJP-UHFFFAOYSA-N
XLogP0.93
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.93
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-prop-2-ynylsulfanylethoxy)aniline
CID 82182993
4-(3-prop-2-ynylsulfanylpropoxy)aniline
CID 82182957
2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide
CID 107316382
2-(4-aminophenoxy)-N-(5-methylhexyl)ethanesulfonamide
CID 115324613
2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide
CID 106223670
2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 106428356
2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide
CID 64518005
4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid
CID 106426950
2-(4-aminophenoxy)-N-(3-ethylpentan-3-yl)ethanesulfonamide
CID 65039925
2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide
CID 107843768
1-cyano-N-(2-prop-2-ynylsulfanylethyl)methanesulfonamide
CID 103850456
2-(4-aminophenoxy)-N-[(2-methylcyclopentyl)methyl]ethanesulfonamide
CID 107416496

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide?
The IUPAC name of 2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide (CID 106425681) is 2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide.
What is the SMILES notation for 2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide?
The canonical SMILES for 2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide is C#CCSCCNS(=O)(=O)CCOc1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide?
The InChIKey is PKEYZBJPUPZAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-2-9-19-10-7-15-20(16,17)11-8-18-13-5-3-12(14)4-6-13/h1,3-6,15H,7-11,14H2.
What are the key properties of 2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide?
2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide has a molecular weight of 314.43 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide is sourced from PubChem (CID 106425681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).