2-(3-aminophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)ethanesulfonamide

C12H18F2N2O4S — CID 107478035

IUPAC2-(3-aminophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)ethanesulfonamide
SMILESNc1cccc(OCCS(=O)(=O)N(CCO)CC(F)F)c1
InChIInChI=1S/C12H18F2N2O4S/c13-12(14)9-16(4-5-17)21(18,19)7-6-20-11-3-1-2-10(15)8-11/h1-3,8,12,17H,4-7,9,15H2
InChIKeySFBXXOYHTJOULW-UHFFFAOYSA-N
MW324.35 g/mol
LogP0.54
Rot. Bonds9

About 2-(3-aminophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)ethanesulfonamide

2-(3-aminophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)ethanesulfonamide (PubChem CID 107478035) has the molecular formula C12H18F2N2O4S and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-(3-aminophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(3-aminophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)ethanesulfonamide
PubChem CID107478035
Molecular FormulaC12H18F2N2O4S
Molecular Weight324.35 g/mol
Exact Mass324.10
IUPAC Name2-(3-aminophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)ethanesulfonamide
SMILESNc1cccc(OCCS(=O)(=O)N(CCO)CC(F)F)c1
InChIInChI=1S/C12H18F2N2O4S/c13-12(14)9-16(4-5-17)21(18,19)7-6-20-11-3-1-2-10(15)8-11/h1-3,8,12,17H,4-7,9,15H2
InChIKeySFBXXOYHTJOULW-UHFFFAOYSA-N
XLogP0.54
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminophenoxy)-N-ethyl-N-(2-methylbutyl)ethanesulfonamide
CID 79481711
1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one
CID 82182930
2-[2-(3-aminophenoxy)ethylsulfonyl]acetamide
CID 82182921
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-phenylethanesulfonamide
CID 107483491
2-(3-aminophenoxy)-N-(1,3-dihydroxypropan-2-yl)ethanesulfonamide
CID 65310670
3-(3-aminophenoxy)-N-(2-hydroxyethyl)-N-propan-2-ylpropanamide
CID 61094495
3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline
CID 63658125
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 107483531
1-[4-(aminomethyl)phenyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)methanesulfonamide
CID 107479114
4-amino-2-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 107478030
2-hydroxyethyl 3-(3-aminophenoxy)propanoate
CID 55136295
2-hydroxyethyl 2-(3-aminophenoxy)acetate
CID 61320594

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)ethanesulfonamide?
The IUPAC name of 2-(3-aminophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)ethanesulfonamide (CID 107478035) is 2-(3-aminophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)ethanesulfonamide.
What is the SMILES notation for 2-(3-aminophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)ethanesulfonamide?
The canonical SMILES for 2-(3-aminophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)ethanesulfonamide is Nc1cccc(OCCS(=O)(=O)N(CCO)CC(F)F)c1.
What is the InChIKey of 2-(3-aminophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)ethanesulfonamide?
The InChIKey is SFBXXOYHTJOULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O4S/c13-12(14)9-16(4-5-17)21(18,19)7-6-20-11-3-1-2-10(15)8-11/h1-3,8,12,17H,4-7,9,15H2.
What are the key properties of 2-(3-aminophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)ethanesulfonamide?
2-(3-aminophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)ethanesulfonamide has a molecular weight of 324.35 g/mol, XLogP of 0.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)ethanesulfonamide is sourced from PubChem (CID 107478035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).