(3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate

C21H18ClFN2O5S — CID 24523963

IUPAC(3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCc2cc(C)no2)ccc1Cl
InChIInChI=1S/C21H18ClFN2O5S/c1-3-10-25(17-7-5-16(23)6-8-17)31(27,28)20-12-15(4-9-19(20)22)21(26)29-13-18-11-14(2)24-30-18/h3-9,11-12H,1,10,13H2,2H3
InChIKeyMJRGFLJLTCNVOC-UHFFFAOYSA-N
MW464.90 g/mol
LogP4.51
Rot. Bonds8

About (3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate

(3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 24523963) has the molecular formula C21H18ClFN2O5S and a molecular weight of 464.90 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID24523963
Molecular FormulaC21H18ClFN2O5S
Molecular Weight464.90 g/mol
Exact Mass464.06
IUPAC Name(3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCc2cc(C)no2)ccc1Cl
InChIInChI=1S/C21H18ClFN2O5S/c1-3-10-25(17-7-5-16(23)6-8-17)31(27,28)20-12-15(4-9-19(20)22)21(26)29-13-18-11-14(2)24-30-18/h3-9,11-12H,1,10,13H2,2H3
InChIKeyMJRGFLJLTCNVOC-UHFFFAOYSA-N
XLogP4.51
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.90
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate (CID 24523963) is (3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCc2cc(C)no2)ccc1Cl.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is MJRGFLJLTCNVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O5S/c1-3-10-25(17-7-5-16(23)6-8-17)31(27,28)20-12-15(4-9-19(20)22)21(26)29-13-18-11-14(2)24-30-18/h3-9,11-12H,1,10,13H2,2H3.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate?
(3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 464.90 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 24523963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).