(4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate

C18H21NO4S — CID 16592113

IUPAC(4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
SMILESCCc1ccc(OC(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)cc1
InChIInChI=1S/C18H21NO4S/c1-4-14-5-9-16(10-6-14)23-18(20)15-7-11-17(12-8-15)24(21,22)19-13(2)3/h5-13,19H,4H2,1-3H3
InChIKeySOCNZAOFXVSWJN-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.15
Rot. Bonds6

About (4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate

(4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate (PubChem CID 16592113) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is (4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
PubChem CID16592113
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name(4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
SMILESCCc1ccc(OC(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)cc1
InChIInChI=1S/C18H21NO4S/c1-4-14-5-9-16(10-6-14)23-18(20)15-7-11-17(12-8-15)24(21,22)19-13(2)3/h5-13,19H,4H2,1-3H3
InChIKeySOCNZAOFXVSWJN-UHFFFAOYSA-N
XLogP3.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 18134771
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
(3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 55642965
[4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate
CID 35607726
4-propanoyl-N-propan-2-ylbenzenesulfonamide
CID 70931286
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
4-(propan-2-ylsulfamoyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24575991
methyl 4-[(4-ethylphenyl)sulfamoyl]benzoate
CID 26487109
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
(4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 16594825
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
methyl 4-(1-hydroxypropan-2-ylsulfamoyl)benzoate
CID 43476805

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of (4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate (CID 16592113) is (4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for (4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for (4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate is CCc1ccc(OC(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)cc1.
What is the InChIKey of (4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is SOCNZAOFXVSWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-4-14-5-9-16(10-6-14)23-18(20)15-7-11-17(12-8-15)24(21,22)19-13(2)3/h5-13,19H,4H2,1-3H3.
What are the key properties of (4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate?
(4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 347.44 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 16592113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).