1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea

C12H19N3O4S — CID 116646347

IUPAC1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NS(=O)(=O)CCOc1ccc(N)cc1
InChIInChI=1S/C12H19N3O4S/c1-9(2)14-12(16)15-20(17,18)8-7-19-11-5-3-10(13)4-6-11/h3-6,9H,7-8,13H2,1-2H3,(H2,14,15,16)
InChIKeyMWQCJWLLMSXMSP-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.69
Rot. Bonds6

About 1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea

1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea (PubChem CID 116646347) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea
PubChem CID116646347
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NS(=O)(=O)CCOc1ccc(N)cc1
InChIInChI=1S/C12H19N3O4S/c1-9(2)14-12(16)15-20(17,18)8-7-19-11-5-3-10(13)4-6-11/h3-6,9H,7-8,13H2,1-2H3,(H2,14,15,16)
InChIKeyMWQCJWLLMSXMSP-UHFFFAOYSA-N
XLogP0.69
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide
CID 107843768
2-(4-aminophenoxy)-N-(5-methylhexyl)ethanesulfonamide
CID 115324613
N-[2-(4-aminophenoxy)ethyl]-2-methylsulfonylpropanamide
CID 104517296
2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide
CID 106223670
2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide
CID 107316382
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-(2-methyl-3-pyridinyl)ethanesulfonamide
CID 79042980
2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide
CID 107587512
1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene
CID 64763839
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea (CID 116646347) is 1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea is CC(C)NC(=O)NS(=O)(=O)CCOc1ccc(N)cc1.
What is the InChIKey of 1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea?
The InChIKey is MWQCJWLLMSXMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9(2)14-12(16)15-20(17,18)8-7-19-11-5-3-10(13)4-6-11/h3-6,9H,7-8,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea?
1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea has a molecular weight of 301.37 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenoxy)ethylsulfonyl]-3-propan-2-ylurea is sourced from PubChem (CID 116646347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).