2-[3-(3-bromo-5-isocyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide

C22H16BrClFN3O4S — CID 58785203

IUPAC2-[3-(3-bromo-5-isocyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILES[C-]#[N+]c1cc(Br)cc(Oc2c(Cl)ccc(CC(=O)Nc3ccc(S(N)(=O)=O)cc3C)c2F)c1
InChIInChI=1S/C22H16BrClFN3O4S/c1-12-7-17(33(26,30)31)4-6-19(12)28-20(29)8-13-3-5-18(24)22(21(13)25)32-16-10-14(23)9-15(11-16)27-2/h3-7,9-11H,8H2,1H3,(H,28,29)(H2,26,30,31)
InChIKeyMBUQBBOJLMEJSG-UHFFFAOYSA-N
MW552.81 g/mol
LogP5.72
Rot. Bonds6

About 2-[3-(3-bromo-5-isocyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide

2-[3-(3-bromo-5-isocyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide (PubChem CID 58785203) has the molecular formula C22H16BrClFN3O4S and a molecular weight of 552.81 g/mol. Its IUPAC name is 2-[3-(3-bromo-5-isocyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-bromo-5-isocyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
PubChem CID58785203
Molecular FormulaC22H16BrClFN3O4S
Molecular Weight552.81 g/mol
Exact Mass550.97
IUPAC Name2-[3-(3-bromo-5-isocyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILES[C-]#[N+]c1cc(Br)cc(Oc2c(Cl)ccc(CC(=O)Nc3ccc(S(N)(=O)=O)cc3C)c2F)c1
InChIInChI=1S/C22H16BrClFN3O4S/c1-12-7-17(33(26,30)31)4-6-19(12)28-20(29)8-13-3-5-18(24)22(21(13)25)32-16-10-14(23)9-15(11-16)27-2/h3-7,9-11H,8H2,1H3,(H,28,29)(H2,26,30,31)
InChIKeyMBUQBBOJLMEJSG-UHFFFAOYSA-N
XLogP5.72
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-5-isocyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[3-(3-bromo-5-isocyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide (CID 58785203) is 2-[3-(3-bromo-5-isocyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[3-(3-bromo-5-isocyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[3-(3-bromo-5-isocyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide is [C-]#[N+]c1cc(Br)cc(Oc2c(Cl)ccc(CC(=O)Nc3ccc(S(N)(=O)=O)cc3C)c2F)c1.
What is the InChIKey of 2-[3-(3-bromo-5-isocyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The InChIKey is MBUQBBOJLMEJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClFN3O4S/c1-12-7-17(33(26,30)31)4-6-19(12)28-20(29)8-13-3-5-18(24)22(21(13)25)32-16-10-14(23)9-15(11-16)27-2/h3-7,9-11H,8H2,1H3,(H,28,29)(H2,26,30,31).
What are the key properties of 2-[3-(3-bromo-5-isocyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
2-[3-(3-bromo-5-isocyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide has a molecular weight of 552.81 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-5-isocyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 58785203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).