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

C18H17ClN4O6S — CID 87973340

IUPAC1-[[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]-1-hydroxyurea
SMILESCOc1ccc(-c2nc(CN(O)C(N)=O)oc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C18H17ClN4O6S/c1-28-14-7-4-11(8-13(14)19)16-17(29-15(22-16)9-23(25)18(20)24)10-2-5-12(6-3-10)30(21,26)27/h2-8,25H,9H2,1H3,(H2,20,24)(H2,21,26,27)
InChIKeyQSXURUFHQIFDDJ-UHFFFAOYSA-N
MW452.88 g/mol
LogP2.59
Rot. Bonds6

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

1-[[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]-1-hydroxyurea (PubChem CID 87973340) has the molecular formula C18H17ClN4O6S and a molecular weight of 452.88 g/mol. Its IUPAC name is 1-[[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]-1-hydroxyurea
PubChem CID87973340
Molecular FormulaC18H17ClN4O6S
Molecular Weight452.88 g/mol
Exact Mass452.06
IUPAC Name1-[[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]-1-hydroxyurea
SMILESCOc1ccc(-c2nc(CN(O)C(N)=O)oc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C18H17ClN4O6S/c1-28-14-7-4-11(8-13(14)19)16-17(29-15(22-16)9-23(25)18(20)24)10-2-5-12(6-3-10)30(21,26)27/h2-8,25H,9H2,1H3,(H2,20,24)(H2,21,26,27)
InChIKeyQSXURUFHQIFDDJ-UHFFFAOYSA-N
XLogP2.59
TPSA161.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]-N-hydroxy-N-methylacetamide
CID 22505117
1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea
CID 87973466
methyl 2-[5-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetate
CID 11947914
N-hydroxy-2-[4-(4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetamide
CID 22505629
1-hydroxy-1-[4-[4-(4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]phenyl]urea
CID 87973602
4-[3-(3-chloro-4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]benzenesulfonamide
CID 19608718
ethyl 2-[4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetate
CID 11949253
1-[[3-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methyl]-1-hydroxyurea
CID 87973413
2-[4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid
CID 11949254
4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-3-pyridinyl]benzenesulfonamide
CID 70274014
[4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate
CID 22505336
methyl 3-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoate
CID 11948196

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]-1-hydroxyurea?
The IUPAC name of 1-[[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]-1-hydroxyurea (CID 87973340) is 1-[[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]-1-hydroxyurea.
What is the SMILES notation for 1-[[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]-1-hydroxyurea?
The canonical SMILES for 1-[[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]-1-hydroxyurea is COc1ccc(-c2nc(CN(O)C(N)=O)oc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 1-[[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]-1-hydroxyurea?
The InChIKey is QSXURUFHQIFDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O6S/c1-28-14-7-4-11(8-13(14)19)16-17(29-15(22-16)9-23(25)18(20)24)10-2-5-12(6-3-10)30(21,26)27/h2-8,25H,9H2,1H3,(H2,20,24)(H2,21,26,27).
What are the key properties of 1-[[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]-1-hydroxyurea?
1-[[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]-1-hydroxyurea has a molecular weight of 452.88 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]-1-hydroxyurea is sourced from PubChem (CID 87973340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).