4-ethyl-N'-hydroxy-4-(3-methylphenyl)sulfonyloxane-2-carboximidamide

C15H22N2O4S — CID 118445075

IUPAC4-ethyl-N'-hydroxy-4-(3-methylphenyl)sulfonyloxane-2-carboximidamide
SMILESCCC1(S(=O)(=O)c2cccc(C)c2)CCOC(/C(N)=N/O)C1
InChIInChI=1S/C15H22N2O4S/c1-3-15(7-8-21-13(10-15)14(16)17-18)22(19,20)12-6-4-5-11(2)9-12/h4-6,9,13,18H,3,7-8,10H2,1-2H3,(H2,16,17)
InChIKeyUATDQZKFUMEXTA-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.84
Rot. Bonds4

About 4-ethyl-N'-hydroxy-4-(3-methylphenyl)sulfonyloxane-2-carboximidamide

4-ethyl-N'-hydroxy-4-(3-methylphenyl)sulfonyloxane-2-carboximidamide (PubChem CID 118445075) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-ethyl-N'-hydroxy-4-(3-methylphenyl)sulfonyloxane-2-carboximidamide.

Molecular Properties

Compound Name4-ethyl-N'-hydroxy-4-(3-methylphenyl)sulfonyloxane-2-carboximidamide
PubChem CID118445075
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name4-ethyl-N'-hydroxy-4-(3-methylphenyl)sulfonyloxane-2-carboximidamide
SMILESCCC1(S(=O)(=O)c2cccc(C)c2)CCOC(/C(N)=N/O)C1
InChIInChI=1S/C15H22N2O4S/c1-3-15(7-8-21-13(10-15)14(16)17-18)22(19,20)12-6-4-5-11(2)9-12/h4-6,9,13,18H,3,7-8,10H2,1-2H3,(H2,16,17)
InChIKeyUATDQZKFUMEXTA-UHFFFAOYSA-N
XLogP1.84
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.84
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

methyl 4-ethyl-4-(3-methylphenyl)sulfonyloxane-2-carboxylate
CID 118445077
2-cyclopropyl-5-[4-ethyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-1,3,4-oxadiazole
CID 118445043
[1-(3-methylphenyl)sulfonylcyclopropyl]methanol
CID 115035637
4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile
CID 118434249
(2R,4S)-2-(4-chlorophenyl)-4-methyl-4-(3-methylphenyl)sulfonyloxane
CID 118443624
(2S,4S)-2-(4-chlorophenyl)-4-methyl-4-(3-methylphenyl)sulfonyloxane
CID 118443628
5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 118434380
[(Z)-[amino-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate;5-cyclopropyl-3-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-1,2,4-oxadiazole;N'-hydroxy-4-methyl-4-(3-methylphenyl)sulfonyloxane-2-carboximidamide;4-methyl-4-(3-methylphenyl)sulfonyloxane-2-carbonitrile;4-methyl-4-(3-methylphenyl)sulfonyloxane-2-carboxamide;4-methyl-4-(3-methylphenyl)sulfonyloxane-2-carboxylic acid
CID 172930482
3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine
CID 118445029
3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,6-dimethylpyridine;pyridine
CID 161034029
5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole
CID 118434450
N-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide
CID 106297755

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N'-hydroxy-4-(3-methylphenyl)sulfonyloxane-2-carboximidamide?
The IUPAC name of 4-ethyl-N'-hydroxy-4-(3-methylphenyl)sulfonyloxane-2-carboximidamide (CID 118445075) is 4-ethyl-N'-hydroxy-4-(3-methylphenyl)sulfonyloxane-2-carboximidamide.
What is the SMILES notation for 4-ethyl-N'-hydroxy-4-(3-methylphenyl)sulfonyloxane-2-carboximidamide?
The canonical SMILES for 4-ethyl-N'-hydroxy-4-(3-methylphenyl)sulfonyloxane-2-carboximidamide is CCC1(S(=O)(=O)c2cccc(C)c2)CCOC(/C(N)=N/O)C1.
What is the InChIKey of 4-ethyl-N'-hydroxy-4-(3-methylphenyl)sulfonyloxane-2-carboximidamide?
The InChIKey is UATDQZKFUMEXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-15(7-8-21-13(10-15)14(16)17-18)22(19,20)12-6-4-5-11(2)9-12/h4-6,9,13,18H,3,7-8,10H2,1-2H3,(H2,16,17).
What are the key properties of 4-ethyl-N'-hydroxy-4-(3-methylphenyl)sulfonyloxane-2-carboximidamide?
4-ethyl-N'-hydroxy-4-(3-methylphenyl)sulfonyloxane-2-carboximidamide has a molecular weight of 326.42 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N'-hydroxy-4-(3-methylphenyl)sulfonyloxane-2-carboximidamide is sourced from PubChem (CID 118445075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).