(3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate

C17H18N2O5S — CID 55642965

IUPAC(3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)Oc2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C17H18N2O5S/c1-11(2)19-25(22,23)15-8-6-12(7-9-15)17(21)24-14-5-3-4-13(10-14)16(18)20/h3-11,19H,1-2H3,(H2,18,20)
InChIKeyQSIXRVOJYQGCAC-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.69
Rot. Bonds6

About (3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate

(3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate (PubChem CID 55642965) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is (3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
PubChem CID55642965
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name(3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)Oc2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C17H18N2O5S/c1-11(2)19-25(22,23)15-8-6-12(7-9-15)17(21)24-14-5-3-4-13(10-14)16(18)20/h3-11,19H,1-2H3,(H2,18,20)
InChIKeyQSIXRVOJYQGCAC-UHFFFAOYSA-N
XLogP1.69
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ylsulfamoyl)benzoate
CID 16592113
(3-carbamoylphenyl) 4-fluorobenzoate
CID 47175809
3-phenoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 8752814
1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate
CID 17443994
3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142700
3-[(4-propan-2-ylphenyl)sulfonylamino]benzamide
CID 18084674
[4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate
CID 35607726
(4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 16594825
phenyl 3-[(4-methylphenyl)sulfonylamino]benzoate
CID 71676330
4-(2-methylpropanoyl)-N-propan-2-ylbenzenesulfonamide
CID 82164855
3-(1-hydroxypropan-2-ylsulfamoyl)benzamide
CID 174892675

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of (3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate (CID 55642965) is (3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for (3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for (3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate is CC(C)NS(=O)(=O)c1ccc(C(=O)Oc2cccc(C(N)=O)c2)cc1.
What is the InChIKey of (3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is QSIXRVOJYQGCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-11(2)19-25(22,23)15-8-6-12(7-9-15)17(21)24-14-5-3-4-13(10-14)16(18)20/h3-11,19H,1-2H3,(H2,18,20).
What are the key properties of (3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate?
(3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 362.41 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 55642965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).