2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide

C12H14N4O3S — CID 107587512

IUPAC2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide
SMILESNc1ccc(OCCS(=O)(=O)Nc2cncnc2)cc1
InChIInChI=1S/C12H14N4O3S/c13-10-1-3-12(4-2-10)19-5-6-20(17,18)16-11-7-14-9-15-8-11/h1-4,7-9,16H,5-6,13H2
InChIKeyYSJCYOHNDFPKQT-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.88
Rot. Bonds6

About 2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide

2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide (PubChem CID 107587512) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide.

Molecular Properties

Compound Name2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide
PubChem CID107587512
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide
SMILESNc1ccc(OCCS(=O)(=O)Nc2cncnc2)cc1
InChIInChI=1S/C12H14N4O3S/c13-10-1-3-12(4-2-10)19-5-6-20(17,18)16-11-7-14-9-15-8-11/h1-4,7-9,16H,5-6,13H2
InChIKeyYSJCYOHNDFPKQT-UHFFFAOYSA-N
XLogP0.88
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5-methyl-3-pyridinyl)ethanesulfonamide
CID 107584551
2-(4-aminophenoxy)-N-(2-methyl-3-pyridinyl)ethanesulfonamide
CID 79042980
2-(4-aminophenoxy)-N-(3-ethylpentan-3-yl)ethanesulfonamide
CID 65039925
2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide
CID 107843768
2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide
CID 64518005
2-(4-fluorophenoxy)-N-(6-methoxy-3-pyridinyl)ethanesulfonamide
CID 110301907
4-[2-(4-methoxyphenoxy)ethylsulfonylamino]benzenesulfonamide
CID 90518362
2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide
CID 107316382
1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea
CID 116646347
N-(4-anilinophenyl)-2-phenoxyethanesulfonamide
CID 90518272
N-(4-bromophenyl)-2-(4-fluorophenoxy)ethanesulfonamide
CID 90518586
2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide
CID 106223670

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide?
The IUPAC name of 2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide (CID 107587512) is 2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide.
What is the SMILES notation for 2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide?
The canonical SMILES for 2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide is Nc1ccc(OCCS(=O)(=O)Nc2cncnc2)cc1.
What is the InChIKey of 2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide?
The InChIKey is YSJCYOHNDFPKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c13-10-1-3-12(4-2-10)19-5-6-20(17,18)16-11-7-14-9-15-8-11/h1-4,7-9,16H,5-6,13H2.
What are the key properties of 2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide?
2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide has a molecular weight of 294.34 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide is sourced from PubChem (CID 107587512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).