1-[[6-(3-chloro-4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl]methyl]-1-hydroxyurea

C19H16ClFN4O4S — CID 87973391

IUPAC1-[[6-(3-chloro-4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)Cc1cnc(-c2ccc(F)c(Cl)c2)c(-c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C19H16ClFN4O4S/c20-16-8-13(3-6-17(16)21)18-15(7-11(9-24-18)10-25(27)19(22)26)12-1-4-14(5-2-12)30(23,28)29/h1-9,27H,10H2,(H2,22,26)(H2,23,28,29)
InChIKeyMFYYVZWVVAUWDK-UHFFFAOYSA-N
MW450.88 g/mol
LogP3.13
Rot. Bonds5

About 1-[[6-(3-chloro-4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl]methyl]-1-hydroxyurea

1-[[6-(3-chloro-4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl]methyl]-1-hydroxyurea (PubChem CID 87973391) has the molecular formula C19H16ClFN4O4S and a molecular weight of 450.88 g/mol. Its IUPAC name is 1-[[6-(3-chloro-4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl]methyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[[6-(3-chloro-4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl]methyl]-1-hydroxyurea
PubChem CID87973391
Molecular FormulaC19H16ClFN4O4S
Molecular Weight450.88 g/mol
Exact Mass450.06
IUPAC Name1-[[6-(3-chloro-4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)Cc1cnc(-c2ccc(F)c(Cl)c2)c(-c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C19H16ClFN4O4S/c20-16-8-13(3-6-17(16)21)18-15(7-11(9-24-18)10-25(27)19(22)26)12-1-4-14(5-2-12)30(23,28)29/h1-9,27H,10H2,(H2,22,26)(H2,23,28,29)
InChIKeyMFYYVZWVVAUWDK-UHFFFAOYSA-N
XLogP3.13
TPSA139.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-chloro-4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl]methyl]-1-hydroxyurea?
The IUPAC name of 1-[[6-(3-chloro-4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl]methyl]-1-hydroxyurea (CID 87973391) is 1-[[6-(3-chloro-4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl]methyl]-1-hydroxyurea.
What is the SMILES notation for 1-[[6-(3-chloro-4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl]methyl]-1-hydroxyurea?
The canonical SMILES for 1-[[6-(3-chloro-4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl]methyl]-1-hydroxyurea is NC(=O)N(O)Cc1cnc(-c2ccc(F)c(Cl)c2)c(-c2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 1-[[6-(3-chloro-4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl]methyl]-1-hydroxyurea?
The InChIKey is MFYYVZWVVAUWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O4S/c20-16-8-13(3-6-17(16)21)18-15(7-11(9-24-18)10-25(27)19(22)26)12-1-4-14(5-2-12)30(23,28)29/h1-9,27H,10H2,(H2,22,26)(H2,23,28,29).
What are the key properties of 1-[[6-(3-chloro-4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl]methyl]-1-hydroxyurea?
1-[[6-(3-chloro-4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl]methyl]-1-hydroxyurea has a molecular weight of 450.88 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-chloro-4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl]methyl]-1-hydroxyurea is sourced from PubChem (CID 87973391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).