2-(3-aminophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)ethanesulfonamide

C13H22N2O4S2 — CID 106153272

IUPAC2-(3-aminophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)ethanesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)CCOc1cccc(N)c1
InChIInChI=1S/C13H22N2O4S2/c1-10(13(9-16)20-2)15-21(17,18)7-6-19-12-5-3-4-11(14)8-12/h3-5,8,10,13,15-16H,6-7,9,14H2,1-2H3
InChIKeyRZVSBSWLDAAPRX-UHFFFAOYSA-N
MW334.46 g/mol
LogP0.68
Rot. Bonds9

About 2-(3-aminophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)ethanesulfonamide

2-(3-aminophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)ethanesulfonamide (PubChem CID 106153272) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-(3-aminophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)ethanesulfonamide.

Molecular Properties

Compound Name2-(3-aminophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)ethanesulfonamide
PubChem CID106153272
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Name2-(3-aminophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)ethanesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)CCOc1cccc(N)c1
InChIInChI=1S/C13H22N2O4S2/c1-10(13(9-16)20-2)15-21(17,18)7-6-19-12-5-3-4-11(14)8-12/h3-5,8,10,13,15-16H,6-7,9,14H2,1-2H3
InChIKeyRZVSBSWLDAAPRX-UHFFFAOYSA-N
XLogP0.68
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminophenoxy)-N-(1,3-dihydroxypropan-2-yl)ethanesulfonamide
CID 65310670
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide
CID 103912589
1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one
CID 82182930
3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline
CID 63658125
2-(3-aminophenoxy)-N-but-3-enylethanesulfonamide
CID 113465308
2-[2-(3-aminophenoxy)ethylsulfonyl]acetamide
CID 82182921
2-[2-(3-aminophenoxy)ethylsulfamoyl]propanoic acid
CID 55173468
3-(3-aminophenoxy)-N-(1-methylsulfanylpropan-2-yl)propanamide
CID 113472643
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide
CID 103798718
3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline
CID 172622042
2-(3-aminophenoxy)-N-[(2-methylcyclopentyl)methyl]ethanesulfonamide
CID 107416406
2-(3-aminophenoxy)-N-(thiadiazol-5-yl)ethanesulfonamide
CID 114911711

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)ethanesulfonamide?
The IUPAC name of 2-(3-aminophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)ethanesulfonamide (CID 106153272) is 2-(3-aminophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)ethanesulfonamide.
What is the SMILES notation for 2-(3-aminophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)ethanesulfonamide?
The canonical SMILES for 2-(3-aminophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)ethanesulfonamide is CSC(CO)C(C)NS(=O)(=O)CCOc1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)ethanesulfonamide?
The InChIKey is RZVSBSWLDAAPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-10(13(9-16)20-2)15-21(17,18)7-6-19-12-5-3-4-11(14)8-12/h3-5,8,10,13,15-16H,6-7,9,14H2,1-2H3.
What are the key properties of 2-(3-aminophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)ethanesulfonamide?
2-(3-aminophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)ethanesulfonamide has a molecular weight of 334.46 g/mol, XLogP of 0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)ethanesulfonamide is sourced from PubChem (CID 106153272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).