2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide

C13H22N2O4S — CID 107316382

IUPAC2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide
SMILESNc1ccc(OCCS(=O)(=O)NCCCCCO)cc1
InChIInChI=1S/C13H22N2O4S/c14-12-4-6-13(7-5-12)19-10-11-20(17,18)15-8-2-1-3-9-16/h4-7,15-16H,1-3,8-11,14H2
InChIKeyBPSGBHRVDZDDSJ-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.73
Rot. Bonds10

About 2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide

2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide (PubChem CID 107316382) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide
PubChem CID107316382
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide
SMILESNc1ccc(OCCS(=O)(=O)NCCCCCO)cc1
InChIInChI=1S/C13H22N2O4S/c14-12-4-6-13(7-5-12)19-10-11-20(17,18)15-8-2-1-3-9-16/h4-7,15-16H,1-3,8-11,14H2
InChIKeyBPSGBHRVDZDDSJ-UHFFFAOYSA-N
XLogP0.73
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.73
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

2-(4-aminophenoxy)-N-(5-methylhexyl)ethanesulfonamide
CID 115324613
2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide
CID 107843768
4-amino-N-(5-hydroxypentyl)benzenesulfonamide
CID 107316374
6-[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]hexan-1-ol
CID 166905123
2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide
CID 106425681
N-(5-hydroxypentyl)-2-methoxyethanesulfonamide
CID 107319418
2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide
CID 64518005
4-(11-hydroxyundecoxy)benzenesulfonic acid
CID 71377901
3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 58983737
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
2-(4-aminophenoxy)-N-(3-ethylpentan-3-yl)ethanesulfonamide
CID 65039925
N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid
CID 21150343

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide?
The IUPAC name of 2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide (CID 107316382) is 2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide.
What is the SMILES notation for 2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide?
The canonical SMILES for 2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide is Nc1ccc(OCCS(=O)(=O)NCCCCCO)cc1.
What is the InChIKey of 2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide?
The InChIKey is BPSGBHRVDZDDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c14-12-4-6-13(7-5-12)19-10-11-20(17,18)15-8-2-1-3-9-16/h4-7,15-16H,1-3,8-11,14H2.
What are the key properties of 2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide?
2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide has a molecular weight of 302.40 g/mol, XLogP of 0.73, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide is sourced from PubChem (CID 107316382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).