1-[[3-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methyl]-1-hydroxyurea

C17H14ClFN4O5S — CID 87973413

IUPAC1-[[3-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)Cc1onc(-c2ccc(F)c(Cl)c2)c1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H14ClFN4O5S/c18-12-7-10(3-6-13(12)19)16-15(14(28-22-16)8-23(25)17(20)24)9-1-4-11(5-2-9)29(21,26)27/h1-7,25H,8H2,(H2,20,24)(H2,21,26,27)
InChIKeyPYIQNZYDILQDAV-UHFFFAOYSA-N
MW440.84 g/mol
LogP2.72
Rot. Bonds5

About 1-[[3-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methyl]-1-hydroxyurea

1-[[3-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methyl]-1-hydroxyurea (PubChem CID 87973413) has the molecular formula C17H14ClFN4O5S and a molecular weight of 440.84 g/mol. Its IUPAC name is 1-[[3-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[[3-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methyl]-1-hydroxyurea
PubChem CID87973413
Molecular FormulaC17H14ClFN4O5S
Molecular Weight440.84 g/mol
Exact Mass440.04
IUPAC Name1-[[3-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)Cc1onc(-c2ccc(F)c(Cl)c2)c1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H14ClFN4O5S/c18-12-7-10(3-6-13(12)19)16-15(14(28-22-16)8-23(25)17(20)24)9-1-4-11(5-2-9)29(21,26)27/h1-7,25H,8H2,(H2,20,24)(H2,21,26,27)
InChIKeyPYIQNZYDILQDAV-UHFFFAOYSA-N
XLogP2.72
TPSA152.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.84
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

1-[[6-(3-chloro-4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl]methyl]-1-hydroxyurea
CID 87973391
3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid
CID 67595102
2-[3-(3-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]acetic acid
CID 67596462
[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl] propanoate
CID 67595103
1-[[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]-1-hydroxyurea
CID 87973340
4-[3-(3-chloro-4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]benzenesulfonamide
CID 19608718
2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methoxy]acetic acid
CID 67695410
4-(5-(18F)fluoro-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
CID 10171927
methyl 2-[5-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetate
CID 11947914
1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea
CID 87973466
methyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate
CID 67594618
methyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate
CID 163249478

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methyl]-1-hydroxyurea?
The IUPAC name of 1-[[3-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methyl]-1-hydroxyurea (CID 87973413) is 1-[[3-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methyl]-1-hydroxyurea.
What is the SMILES notation for 1-[[3-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methyl]-1-hydroxyurea?
The canonical SMILES for 1-[[3-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methyl]-1-hydroxyurea is NC(=O)N(O)Cc1onc(-c2ccc(F)c(Cl)c2)c1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[[3-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methyl]-1-hydroxyurea?
The InChIKey is PYIQNZYDILQDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O5S/c18-12-7-10(3-6-13(12)19)16-15(14(28-22-16)8-23(25)17(20)24)9-1-4-11(5-2-9)29(21,26)27/h1-7,25H,8H2,(H2,20,24)(H2,21,26,27).
What are the key properties of 1-[[3-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methyl]-1-hydroxyurea?
1-[[3-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methyl]-1-hydroxyurea has a molecular weight of 440.84 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methyl]-1-hydroxyurea is sourced from PubChem (CID 87973413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).