N'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide

C13H18N2O4S — CID 77070891

IUPACN'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide
SMILESCS(=O)(=O)c1ccc(OCC2(CC(N)=NO)CC2)cc1
InChIInChI=1S/C13H18N2O4S/c1-20(17,18)11-4-2-10(3-5-11)19-9-13(6-7-13)8-12(14)15-16/h2-5,16H,6-9H2,1H3,(H2,14,15)
InChIKeyLEDUWYVKSVDNIR-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.39
Rot. Bonds6

About N'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide

N'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide (PubChem CID 77070891) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide
PubChem CID77070891
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide
SMILESCS(=O)(=O)c1ccc(OCC2(CC(N)=NO)CC2)cc1
InChIInChI=1S/C13H18N2O4S/c1-20(17,18)11-4-2-10(3-5-11)19-9-13(6-7-13)8-12(14)15-16/h2-5,16H,6-9H2,1H3,(H2,14,15)
InChIKeyLEDUWYVKSVDNIR-UHFFFAOYSA-N
XLogP1.39
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-ethoxyphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77071327
N'-hydroxy-2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanimidamide
CID 77070744
1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene
CID 65008059
2-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 107724638
2-methyl-2-[(4-methylsulfonylphenoxy)methyl]oxirane
CID 66336733
4-[(cyclobutylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol
CID 162868910
cis-(1R,2S)-4-[(2-methylpropylamino)methyl]-4-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol
CID 75367974
N'-hydroxy-2-[1-[(2-phenoxyethylamino)methyl]cyclopropyl]ethanimidamide
CID 77070663
N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide
CID 86663677
1-amino-N-[2-(4-methylsulfonylphenoxy)ethyl]cyclopentane-1-carboxamide
CID 119320030
N-(methylcarbamoyl)-2-(4-methylsulfonylphenoxy)acetamide
CID 47106502
N'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide
CID 76988584

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide (CID 77070891) is N'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide is CS(=O)(=O)c1ccc(OCC2(CC(N)=NO)CC2)cc1.
What is the InChIKey of N'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide?
The InChIKey is LEDUWYVKSVDNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-20(17,18)11-4-2-10(3-5-11)19-9-13(6-7-13)8-12(14)15-16/h2-5,16H,6-9H2,1H3,(H2,14,15).
What are the key properties of N'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide?
N'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide has a molecular weight of 298.36 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[1-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 77070891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).