3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide

C14H13BrN2O3S — CID 82787062

IUPAC3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)c(Br)c1
InChIInChI=1S/C14H13BrN2O3S/c1-21(18,19)11-5-3-10(4-6-11)20-13-7-2-9(14(16)17)8-12(13)15/h2-8H,1H3,(H3,16,17)
InChIKeyPZMQTNCPCVJAAV-UHFFFAOYSA-N
MW369.24 g/mol
LogP2.93
Rot. Bonds4

About 3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide

3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide (PubChem CID 82787062) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is 3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide
PubChem CID82787062
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)c(Br)c1
InChIInChI=1S/C14H13BrN2O3S/c1-21(18,19)11-5-3-10(4-6-11)20-13-7-2-9(14(16)17)8-12(13)15/h2-8H,1H3,(H3,16,17)
InChIKeyPZMQTNCPCVJAAV-UHFFFAOYSA-N
XLogP2.93
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 52.93
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

3-bromo-4-(4-methylphenoxy)benzenecarboximidamide
CID 82799325
3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide
CID 82799547
3-bromo-4-(3,4-dichlorophenoxy)benzenecarboximidamide
CID 82799447
3-bromo-4-(4-bromo-3-fluorophenoxy)benzenecarboximidamide
CID 82799032
3-bromo-4-(3-methoxyphenoxy)benzenecarboximidamide
CID 82799441
3-bromo-4-[(5-bromo-3-pyridinyl)oxy]benzenecarboximidamide
CID 82799770
3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide
CID 82799225
2-chloro-6-(4-methylsulfonylphenoxy)benzenecarboximidamide
CID 62495683
3-bromo-4-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide
CID 82799228
3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide
CID 82786749
[3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane
CID 146323081
3-bromo-4-(4-chloro-2,6-dimethylphenoxy)benzenecarboximidamide
CID 82800181

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide?
The IUPAC name of 3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide (CID 82787062) is 3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide?
The InChIKey is PZMQTNCPCVJAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-21(18,19)11-5-3-10(4-6-11)20-13-7-2-9(14(16)17)8-12(13)15/h2-8H,1H3,(H3,16,17).
What are the key properties of 3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide?
3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide has a molecular weight of 369.24 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide is sourced from PubChem (CID 82787062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).