3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide

C14H22N2O4S — CID 107656742

IUPAC3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide
SMILESCc1ccc(/C(N)=N/O)cc1OCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H22N2O4S/c1-10-5-6-11(13(15)16-17)9-12(10)20-7-8-21(18,19)14(2,3)4/h5-6,9,17H,7-8H2,1-4H3,(H2,15,16)
InChIKeySRMWGVFIBXDJQU-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.68
Rot. Bonds5

About 3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide

3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide (PubChem CID 107656742) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide.

Molecular Properties

Compound Name3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide
PubChem CID107656742
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide
SMILESCc1ccc(/C(N)=N/O)cc1OCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H22N2O4S/c1-10-5-6-11(13(15)16-17)9-12(10)20-7-8-21(18,19)14(2,3)4/h5-6,9,17H,7-8H2,1-4H3,(H2,15,16)
InChIKeySRMWGVFIBXDJQU-UHFFFAOYSA-N
XLogP1.68
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.68
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

3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide
CID 107657342
4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid
CID 107673941
4-(2-ethylsulfonylethoxy)-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 61058058
N'-hydroxy-4-methyl-3-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
CID 107912480
N'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide
CID 76994146
3-(2,2-dimethylpropylsulfonylamino)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 77045066
N'-hydroxy-4-methyl-3-[2-(2-oxo-1-pyridinyl)ethoxy]benzenecarboximidamide
CID 107656907
4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide
CID 106724892
1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine
CID 106722489
4-heptoxy-N'-hydroxy-3-methylbenzenecarboximidamide
CID 54933357
3-[(2-bromophenyl)methoxy]-N'-hydroxy-4-methylbenzenecarboximidamide
CID 107656922
4-ethoxy-N'-hydroxy-3-methylbenzenecarboximidamide
CID 60929088

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide?
The IUPAC name of 3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide (CID 107656742) is 3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide.
What is the SMILES notation for 3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide?
The canonical SMILES for 3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide is Cc1ccc(/C(N)=N/O)cc1OCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide?
The InChIKey is SRMWGVFIBXDJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-10-5-6-11(13(15)16-17)9-12(10)20-7-8-21(18,19)14(2,3)4/h5-6,9,17H,7-8H2,1-4H3,(H2,15,16).
What are the key properties of 3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide?
3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide has a molecular weight of 314.41 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide is sourced from PubChem (CID 107656742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).