3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide

C14H22N2O3S — CID 107657342

IUPAC3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C)c(OCCS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C14H22N2O3S/c1-10-5-6-11(13(15)16)9-12(10)19-7-8-20(17,18)14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H3,15,16)
InChIKeyXCJIDWXFXTTXIJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.87
Rot. Bonds5

About 3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide

3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide (PubChem CID 107657342) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide.

Molecular Properties

Compound Name3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide
PubChem CID107657342
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C)c(OCCS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C14H22N2O3S/c1-10-5-6-11(13(15)16)9-12(10)19-7-8-20(17,18)14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H3,15,16)
InChIKeyXCJIDWXFXTTXIJ-UHFFFAOYSA-N
XLogP1.87
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-tert-butylsulfonylethoxy)benzenecarboximidamide
CID 106725471
3-[2-(diethylamino)ethoxy]-4-methylbenzenecarboximidamide
CID 107912552
4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid
CID 107673941
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide
CID 55160801
3-(2,2-difluoroethoxy)-4-methylbenzenecarboximidamide
CID 107657141
3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide
CID 65093024
3-[(3,5-dimethylphenyl)methoxy]-4-methylbenzenecarboximidamide
CID 107657148
4-butoxy-3-methylbenzenecarboximidamide
CID 60929965
3-(difluoromethoxy)-4-methylbenzenecarboximidamide
CID 107657251
3,5-dimethyl-4-(2-methylsulfonylethoxy)benzenecarboximidamide
CID 65471366
4-[(2,5-dimethylphenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483679
4-(2-methylsulfonylethoxy)benzenecarboximidamide
CID 61058800

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide?
The IUPAC name of 3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide (CID 107657342) is 3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide.
What is the SMILES notation for 3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide?
The canonical SMILES for 3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(C)c(OCCS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide?
The InChIKey is XCJIDWXFXTTXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-10-5-6-11(13(15)16)9-12(10)19-7-8-20(17,18)14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H3,15,16).
What are the key properties of 3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide?
3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide has a molecular weight of 298.41 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide is sourced from PubChem (CID 107657342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).