2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide

C13H18N2O3S — CID 106223670

IUPAC2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide
SMILESC#CC(CC)NS(=O)(=O)CCOc1ccc(N)cc1
InChIInChI=1S/C13H18N2O3S/c1-3-12(4-2)15-19(16,17)10-9-18-13-7-5-11(14)6-8-13/h1,5-8,12,15H,4,9-10,14H2,2H3
InChIKeyHKIYCMNCECHDFK-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.98
Rot. Bonds7

About 2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide

2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide (PubChem CID 106223670) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide.

Molecular Properties

Compound Name2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide
PubChem CID106223670
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide
SMILESC#CC(CC)NS(=O)(=O)CCOc1ccc(N)cc1
InChIInChI=1S/C13H18N2O3S/c1-3-12(4-2)15-19(16,17)10-9-18-13-7-5-11(14)6-8-13/h1,5-8,12,15H,4,9-10,14H2,2H3
InChIKeyHKIYCMNCECHDFK-UHFFFAOYSA-N
XLogP0.98
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenoxy)-N-(3-ethylpentan-3-yl)ethanesulfonamide
CID 65039925
2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide
CID 106223717
1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea
CID 116646347
2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide
CID 106425681
4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide
CID 106898630
2-(4-aminophenoxy)-N-(5-methylhexyl)ethanesulfonamide
CID 115324613
2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide
CID 107843768
2-(4-aminophenoxy)-N-(2-methyloxolan-3-yl)ethanesulfonamide
CID 82726329
2-(4-aminophenoxy)-N-(2-methyl-3-pyridinyl)ethanesulfonamide
CID 79042980
2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide
CID 107587512
1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide
CID 106898730
2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide
CID 107316382

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide?
The IUPAC name of 2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide (CID 106223670) is 2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide.
What is the SMILES notation for 2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide?
The canonical SMILES for 2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide is C#CC(CC)NS(=O)(=O)CCOc1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide?
The InChIKey is HKIYCMNCECHDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-12(4-2)15-19(16,17)10-9-18-13-7-5-11(14)6-8-13/h1,5-8,12,15H,4,9-10,14H2,2H3.
What are the key properties of 2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide?
2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide has a molecular weight of 282.37 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide is sourced from PubChem (CID 106223670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).