2-(3-aminophenoxy)-N-[(3-hydroxyoxolan-3-yl)methyl]ethanesulfonamide

C13H20N2O5S — CID 106099193

IUPAC2-(3-aminophenoxy)-N-[(3-hydroxyoxolan-3-yl)methyl]ethanesulfonamide
SMILESNc1cccc(OCCS(=O)(=O)NCC2(O)CCOC2)c1
InChIInChI=1S/C13H20N2O5S/c14-11-2-1-3-12(8-11)20-6-7-21(17,18)15-9-13(16)4-5-19-10-13/h1-3,8,15-16H,4-7,9-10,14H2
InChIKeyDYPVOIVDFCVMFJ-UHFFFAOYSA-N
MW316.38 g/mol
LogP-0.28
Rot. Bonds7

About 2-(3-aminophenoxy)-N-[(3-hydroxyoxolan-3-yl)methyl]ethanesulfonamide

2-(3-aminophenoxy)-N-[(3-hydroxyoxolan-3-yl)methyl]ethanesulfonamide (PubChem CID 106099193) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-(3-aminophenoxy)-N-[(3-hydroxyoxolan-3-yl)methyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(3-aminophenoxy)-N-[(3-hydroxyoxolan-3-yl)methyl]ethanesulfonamide
PubChem CID106099193
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name2-(3-aminophenoxy)-N-[(3-hydroxyoxolan-3-yl)methyl]ethanesulfonamide
SMILESNc1cccc(OCCS(=O)(=O)NCC2(O)CCOC2)c1
InChIInChI=1S/C13H20N2O5S/c14-11-2-1-3-12(8-11)20-6-7-21(17,18)15-9-13(16)4-5-19-10-13/h1-3,8,15-16H,4-7,9-10,14H2
InChIKeyDYPVOIVDFCVMFJ-UHFFFAOYSA-N
XLogP-0.28
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.28
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

3-amino-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104868491
N-[[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-2-phenoxyethanesulfonamide
CID 97355232
2-(3-aminophenoxy)-N-but-3-enylethanesulfonamide
CID 113465308
2-(3-aminophenoxy)-N-[(2-methylcyclopentyl)methyl]ethanesulfonamide
CID 107416406
2-(3-aminophenoxy)-N-(1,3-dihydroxypropan-2-yl)ethanesulfonamide
CID 65310670
4-[2-(3-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione
CID 66085634
4-amino-2,6-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106099213
N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848060
2,6-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848090
methyl 4-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]butanoate
CID 103848177
3-(3-aminophenoxy)-N-[4-(hydroxymethyl)oxan-4-yl]propanamide
CID 106296660
2-(3-aminophenoxy)-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylacetamide
CID 114946878

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenoxy)-N-[(3-hydroxyoxolan-3-yl)methyl]ethanesulfonamide?
The IUPAC name of 2-(3-aminophenoxy)-N-[(3-hydroxyoxolan-3-yl)methyl]ethanesulfonamide (CID 106099193) is 2-(3-aminophenoxy)-N-[(3-hydroxyoxolan-3-yl)methyl]ethanesulfonamide.
What is the SMILES notation for 2-(3-aminophenoxy)-N-[(3-hydroxyoxolan-3-yl)methyl]ethanesulfonamide?
The canonical SMILES for 2-(3-aminophenoxy)-N-[(3-hydroxyoxolan-3-yl)methyl]ethanesulfonamide is Nc1cccc(OCCS(=O)(=O)NCC2(O)CCOC2)c1.
What is the InChIKey of 2-(3-aminophenoxy)-N-[(3-hydroxyoxolan-3-yl)methyl]ethanesulfonamide?
The InChIKey is DYPVOIVDFCVMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c14-11-2-1-3-12(8-11)20-6-7-21(17,18)15-9-13(16)4-5-19-10-13/h1-3,8,15-16H,4-7,9-10,14H2.
What are the key properties of 2-(3-aminophenoxy)-N-[(3-hydroxyoxolan-3-yl)methyl]ethanesulfonamide?
2-(3-aminophenoxy)-N-[(3-hydroxyoxolan-3-yl)methyl]ethanesulfonamide has a molecular weight of 316.38 g/mol, XLogP of -0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenoxy)-N-[(3-hydroxyoxolan-3-yl)methyl]ethanesulfonamide is sourced from PubChem (CID 106099193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).