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

C22H20ClFN2O5S — CID 4998437

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCc2c(C)noc2C)ccc1Cl
InChIInChI=1S/C22H20ClFN2O5S/c1-4-11-26(18-8-6-17(24)7-9-18)32(28,29)21-12-16(5-10-20(21)23)22(27)30-13-19-14(2)25-31-15(19)3/h4-10,12H,1,11,13H2,2-3H3
InChIKeyCULPUMWIQOVYPZ-UHFFFAOYSA-N
MW478.93 g/mol
LogP4.82
Rot. Bonds8

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

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 4998437) has the molecular formula C22H20ClFN2O5S and a molecular weight of 478.93 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID4998437
Molecular FormulaC22H20ClFN2O5S
Molecular Weight478.93 g/mol
Exact Mass478.08
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCc2c(C)noc2C)ccc1Cl
InChIInChI=1S/C22H20ClFN2O5S/c1-4-11-26(18-8-6-17(24)7-9-18)32(28,29)21-12-16(5-10-20(21)23)22(27)30-13-19-14(2)25-31-15(19)3/h4-10,12H,1,11,13H2,2-3H3
InChIKeyCULPUMWIQOVYPZ-UHFFFAOYSA-N
XLogP4.82
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2364754
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 2403933
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 4012581
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 2998052
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3984904
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2364751
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4377554
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 3-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 2418230
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 2434413
Methyl 3-[[2-chloro-4-[[3-(2-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoate
CID 58755370
N-(5-chloro-2-fluorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(2-methylpropyl)benzenesulfonamide
CID 71543509
N-(2-chloro-5-fluorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(2-methylpropyl)benzenesulfonamide
CID 71543510

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate (CID 4998437) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCc2c(C)noc2C)ccc1Cl.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is CULPUMWIQOVYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O5S/c1-4-11-26(18-8-6-17(24)7-9-18)32(28,29)21-12-16(5-10-20(21)23)22(27)30-13-19-14(2)25-31-15(19)3/h4-10,12H,1,11,13H2,2-3H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 478.93 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 4998437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).