1-[4-chloro-2-hydroxy-3-(pyridin-4-ylsulfamoyl)phenyl]-3-(2,3-dichlorophenyl)urea

C18H13Cl3N4O4S — CID 142651434

IUPAC1-[4-chloro-2-hydroxy-3-(pyridin-4-ylsulfamoyl)phenyl]-3-(2,3-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccncc2)c1O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H13Cl3N4O4S/c19-11-2-1-3-13(15(11)21)23-18(27)24-14-5-4-12(20)17(16(14)26)30(28,29)25-10-6-8-22-9-7-10/h1-9,26H,(H,22,25)(H2,23,24,27)
InChIKeyKHILGSZSGICHEO-UHFFFAOYSA-N
MW487.75 g/mol
LogP5.19
Rot. Bonds5

About 1-[4-chloro-2-hydroxy-3-(pyridin-4-ylsulfamoyl)phenyl]-3-(2,3-dichlorophenyl)urea

1-[4-chloro-2-hydroxy-3-(pyridin-4-ylsulfamoyl)phenyl]-3-(2,3-dichlorophenyl)urea (PubChem CID 142651434) has the molecular formula C18H13Cl3N4O4S and a molecular weight of 487.75 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-(pyridin-4-ylsulfamoyl)phenyl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[4-chloro-2-hydroxy-3-(pyridin-4-ylsulfamoyl)phenyl]-3-(2,3-dichlorophenyl)urea
PubChem CID142651434
Molecular FormulaC18H13Cl3N4O4S
Molecular Weight487.75 g/mol
Exact Mass485.97
IUPAC Name1-[4-chloro-2-hydroxy-3-(pyridin-4-ylsulfamoyl)phenyl]-3-(2,3-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccncc2)c1O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H13Cl3N4O4S/c19-11-2-1-3-13(15(11)21)23-18(27)24-14-5-4-12(20)17(16(14)26)30(28,29)25-10-6-8-22-9-7-10/h1-9,26H,(H,22,25)(H2,23,24,27)
InChIKeyKHILGSZSGICHEO-UHFFFAOYSA-N
XLogP5.19
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.75
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-hydroxy-3-(pyridin-4-ylsulfamoyl)phenyl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[4-chloro-2-hydroxy-3-(pyridin-4-ylsulfamoyl)phenyl]-3-(2,3-dichlorophenyl)urea (CID 142651434) is 1-[4-chloro-2-hydroxy-3-(pyridin-4-ylsulfamoyl)phenyl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-(pyridin-4-ylsulfamoyl)phenyl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[4-chloro-2-hydroxy-3-(pyridin-4-ylsulfamoyl)phenyl]-3-(2,3-dichlorophenyl)urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccncc2)c1O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 1-[4-chloro-2-hydroxy-3-(pyridin-4-ylsulfamoyl)phenyl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is KHILGSZSGICHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N4O4S/c19-11-2-1-3-13(15(11)21)23-18(27)24-14-5-4-12(20)17(16(14)26)30(28,29)25-10-6-8-22-9-7-10/h1-9,26H,(H,22,25)(H2,23,24,27).
What are the key properties of 1-[4-chloro-2-hydroxy-3-(pyridin-4-ylsulfamoyl)phenyl]-3-(2,3-dichlorophenyl)urea?
1-[4-chloro-2-hydroxy-3-(pyridin-4-ylsulfamoyl)phenyl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 487.75 g/mol, XLogP of 5.19, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-hydroxy-3-(pyridin-4-ylsulfamoyl)phenyl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 142651434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).