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

C13H8Cl5N3O3S — CID 56836515

IUPAC1-(2,3,4,5,6-pentachlorophenyl)-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C13H8Cl5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
InChIKeyFXLYZMGUWRWEML-UHFFFAOYSA-N
MW463.56 g/mol
LogP5.24
Rot. Bonds3

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

1-(2,3,4,5,6-pentachlorophenyl)-3-(4-sulfamoylphenyl)urea (PubChem CID 56836515) has the molecular formula C13H8Cl5N3O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentachlorophenyl)-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentachlorophenyl)-3-(4-sulfamoylphenyl)urea
PubChem CID56836515
Molecular FormulaC13H8Cl5N3O3S
Molecular Weight463.56 g/mol
Exact Mass460.87
IUPAC Name1-(2,3,4,5,6-pentachlorophenyl)-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C13H8Cl5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
InChIKeyFXLYZMGUWRWEML-UHFFFAOYSA-N
XLogP5.24
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.24
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-pentachlorophenyl)-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-(2,3,4,5,6-pentachlorophenyl)-3-(4-sulfamoylphenyl)urea (CID 56836515) is 1-(2,3,4,5,6-pentachlorophenyl)-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-(2,3,4,5,6-pentachlorophenyl)-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-(2,3,4,5,6-pentachlorophenyl)-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1.
What is the InChIKey of 1-(2,3,4,5,6-pentachlorophenyl)-3-(4-sulfamoylphenyl)urea?
The InChIKey is FXLYZMGUWRWEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22).
What are the key properties of 1-(2,3,4,5,6-pentachlorophenyl)-3-(4-sulfamoylphenyl)urea?
1-(2,3,4,5,6-pentachlorophenyl)-3-(4-sulfamoylphenyl)urea has a molecular weight of 463.56 g/mol, XLogP of 5.24, 3 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-pentachlorophenyl)-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 56836515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).