N'-(5-bromo-2-fluoro-4-methylsulfonylphenyl)-2-chloroethanimidamide

C9H9BrClFN2O2S — CID 169368286

IUPACN'-(5-bromo-2-fluoro-4-methylsulfonylphenyl)-2-chloroethanimidamide
SMILESCS(=O)(=O)c1cc(F)c(/N=C(/N)CCl)cc1Br
InChIInChI=1S/C9H9BrClFN2O2S/c1-17(15,16)8-3-6(12)7(2-5(8)10)14-9(13)4-11/h2-3H,4H2,1H3,(H2,13,14)
InChIKeyMHKBOHRGVSBRQH-UHFFFAOYSA-N
MW343.61 g/mol
LogP2.22
Rot. Bonds3

About N'-(5-bromo-2-fluoro-4-methylsulfonylphenyl)-2-chloroethanimidamide

N'-(5-bromo-2-fluoro-4-methylsulfonylphenyl)-2-chloroethanimidamide (PubChem CID 169368286) has the molecular formula C9H9BrClFN2O2S and a molecular weight of 343.61 g/mol. Its IUPAC name is N'-(5-bromo-2-fluoro-4-methylsulfonylphenyl)-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-(5-bromo-2-fluoro-4-methylsulfonylphenyl)-2-chloroethanimidamide
PubChem CID169368286
Molecular FormulaC9H9BrClFN2O2S
Molecular Weight343.61 g/mol
Exact Mass341.92
IUPAC NameN'-(5-bromo-2-fluoro-4-methylsulfonylphenyl)-2-chloroethanimidamide
SMILESCS(=O)(=O)c1cc(F)c(/N=C(/N)CCl)cc1Br
InChIInChI=1S/C9H9BrClFN2O2S/c1-17(15,16)8-3-6(12)7(2-5(8)10)14-9(13)4-11/h2-3H,4H2,1H3,(H2,13,14)
InChIKeyMHKBOHRGVSBRQH-UHFFFAOYSA-N
XLogP2.22
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-fluoro-4-methylsulfonylphenyl)-2-chloroethanimidamide?
The IUPAC name of N'-(5-bromo-2-fluoro-4-methylsulfonylphenyl)-2-chloroethanimidamide (CID 169368286) is N'-(5-bromo-2-fluoro-4-methylsulfonylphenyl)-2-chloroethanimidamide.
What is the SMILES notation for N'-(5-bromo-2-fluoro-4-methylsulfonylphenyl)-2-chloroethanimidamide?
The canonical SMILES for N'-(5-bromo-2-fluoro-4-methylsulfonylphenyl)-2-chloroethanimidamide is CS(=O)(=O)c1cc(F)c(/N=C(/N)CCl)cc1Br.
What is the InChIKey of N'-(5-bromo-2-fluoro-4-methylsulfonylphenyl)-2-chloroethanimidamide?
The InChIKey is MHKBOHRGVSBRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClFN2O2S/c1-17(15,16)8-3-6(12)7(2-5(8)10)14-9(13)4-11/h2-3H,4H2,1H3,(H2,13,14).
What are the key properties of N'-(5-bromo-2-fluoro-4-methylsulfonylphenyl)-2-chloroethanimidamide?
N'-(5-bromo-2-fluoro-4-methylsulfonylphenyl)-2-chloroethanimidamide has a molecular weight of 343.61 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-fluoro-4-methylsulfonylphenyl)-2-chloroethanimidamide is sourced from PubChem (CID 169368286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).