2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide

C12H20N2O6S — CID 107843768

IUPAC2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide
SMILESNc1ccc(OCCS(=O)(=O)NC(CO)(CO)CO)cc1
InChIInChI=1S/C12H20N2O6S/c13-10-1-3-11(4-2-10)20-5-6-21(18,19)14-12(7-15,8-16)9-17/h1-4,14-17H,5-9,13H2
InChIKeyFLFZMSCKQIOIAR-UHFFFAOYSA-N
MW320.37 g/mol
LogP-1.72
Rot. Bonds9

About 2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide

2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide (PubChem CID 107843768) has the molecular formula C12H20N2O6S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide
PubChem CID107843768
Molecular FormulaC12H20N2O6S
Molecular Weight320.37 g/mol
Exact Mass320.10
IUPAC Name2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide
SMILESNc1ccc(OCCS(=O)(=O)NC(CO)(CO)CO)cc1
InChIInChI=1S/C12H20N2O6S/c13-10-1-3-11(4-2-10)20-5-6-21(18,19)14-12(7-15,8-16)9-17/h1-4,14-17H,5-9,13H2
InChIKeyFLFZMSCKQIOIAR-UHFFFAOYSA-N
XLogP-1.72
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-1.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenoxy)-N-(3-ethylpentan-3-yl)ethanesulfonamide
CID 65039925
2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide
CID 107316382
1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea
CID 116646347
3-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide
CID 107843409
2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide
CID 107587512
2-(4-aminophenoxy)-N-[(2-methylcyclopentyl)methyl]ethanesulfonamide
CID 107416496
2-(4-aminophenoxy)-N-(3-hydroxy-2,2-dimethylcyclobutyl)ethanesulfonamide
CID 114628522
2-(4-aminophenoxy)-N-(5-methylhexyl)ethanesulfonamide
CID 115324613
2-(4-aminophenoxy)-N-(2-methyl-3-pyridinyl)ethanesulfonamide
CID 79042980
2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide
CID 106223670
2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide
CID 64518005
4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline
CID 63119751

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide?
The IUPAC name of 2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide (CID 107843768) is 2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide.
What is the SMILES notation for 2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide?
The canonical SMILES for 2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide is Nc1ccc(OCCS(=O)(=O)NC(CO)(CO)CO)cc1.
What is the InChIKey of 2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide?
The InChIKey is FLFZMSCKQIOIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6S/c13-10-1-3-11(4-2-10)20-5-6-21(18,19)14-12(7-15,8-16)9-17/h1-4,14-17H,5-9,13H2.
What are the key properties of 2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide?
2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide has a molecular weight of 320.37 g/mol, XLogP of -1.72, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide is sourced from PubChem (CID 107843768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).