1-(2,3,4,5,6-pentafluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea

C15H12F5N3O3S — CID 11475346

IUPAC1-(2,3,4,5,6-pentafluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
SMILESNS(=O)(=O)c1ccc(CCNC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H12F5N3O3S/c16-9-10(17)12(19)14(13(20)11(9)18)23-15(24)22-6-5-7-1-3-8(4-2-7)27(21,25)26/h1-4H,5-6H2,(H2,21,25,26)(H2,22,23,24)
InChIKeyPHCSWNWZZWWTIS-UHFFFAOYSA-N
MW409.34 g/mol
LogP2.39
Rot. Bonds5

About 1-(2,3,4,5,6-pentafluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea

1-(2,3,4,5,6-pentafluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea (PubChem CID 11475346) has the molecular formula C15H12F5N3O3S and a molecular weight of 409.34 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
PubChem CID11475346
Molecular FormulaC15H12F5N3O3S
Molecular Weight409.34 g/mol
Exact Mass409.05
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
SMILESNS(=O)(=O)c1ccc(CCNC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H12F5N3O3S/c16-9-10(17)12(19)14(13(20)11(9)18)23-15(24)22-6-5-7-1-3-8(4-2-7)27(21,25)26/h1-4H,5-6H2,(H2,21,25,26)(H2,22,23,24)
InChIKeyPHCSWNWZZWWTIS-UHFFFAOYSA-N
XLogP2.39
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 52.39
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-(2,3,4,5,6-pentafluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea (CID 11475346) is 1-(2,3,4,5,6-pentafluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea is NS(=O)(=O)c1ccc(CCNC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea?
The InChIKey is PHCSWNWZZWWTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5N3O3S/c16-9-10(17)12(19)14(13(20)11(9)18)23-15(24)22-6-5-7-1-3-8(4-2-7)27(21,25)26/h1-4H,5-6H2,(H2,21,25,26)(H2,22,23,24).
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea?
1-(2,3,4,5,6-pentafluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea has a molecular weight of 409.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea is sourced from PubChem (CID 11475346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).