1-(2-bromo-4-sulfamoylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)urea

C13H7BrF5N3O3S — CID 11453942

IUPAC1-(2-bromo-4-sulfamoylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(Br)c1
InChIInChI=1S/C13H7BrF5N3O3S/c14-5-3-4(26(20,24)25)1-2-6(5)21-13(23)22-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H,(H2,20,24,25)(H2,21,22,23)
InChIKeyBEZUAJZUDKZKRH-UHFFFAOYSA-N
MW460.18 g/mol
LogP3.44
Rot. Bonds3

About 1-(2-bromo-4-sulfamoylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)urea

1-(2-bromo-4-sulfamoylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)urea (PubChem CID 11453942) has the molecular formula C13H7BrF5N3O3S and a molecular weight of 460.18 g/mol. Its IUPAC name is 1-(2-bromo-4-sulfamoylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)urea.

Molecular Properties

Compound Name1-(2-bromo-4-sulfamoylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)urea
PubChem CID11453942
Molecular FormulaC13H7BrF5N3O3S
Molecular Weight460.18 g/mol
Exact Mass458.93
IUPAC Name1-(2-bromo-4-sulfamoylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(Br)c1
InChIInChI=1S/C13H7BrF5N3O3S/c14-5-3-4(26(20,24)25)1-2-6(5)21-13(23)22-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H,(H2,20,24,25)(H2,21,22,23)
InChIKeyBEZUAJZUDKZKRH-UHFFFAOYSA-N
XLogP3.44
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.18
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-sulfamoylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)urea?
The IUPAC name of 1-(2-bromo-4-sulfamoylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)urea (CID 11453942) is 1-(2-bromo-4-sulfamoylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)urea.
What is the SMILES notation for 1-(2-bromo-4-sulfamoylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)urea?
The canonical SMILES for 1-(2-bromo-4-sulfamoylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-sulfamoylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)urea?
The InChIKey is BEZUAJZUDKZKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF5N3O3S/c14-5-3-4(26(20,24)25)1-2-6(5)21-13(23)22-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H,(H2,20,24,25)(H2,21,22,23).
What are the key properties of 1-(2-bromo-4-sulfamoylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)urea?
1-(2-bromo-4-sulfamoylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)urea has a molecular weight of 460.18 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-sulfamoylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)urea is sourced from PubChem (CID 11453942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).