(2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate

C16H16ClNO4S — CID 26698526

IUPAC(2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1cccc(C(=O)Oc2ccccc2Cl)c1
InChIInChI=1S/C16H16ClNO4S/c1-11(2)18-23(20,21)13-7-5-6-12(10-13)16(19)22-15-9-4-3-8-14(15)17/h3-11,18H,1-2H3
InChIKeyZYQZVIOQSGJNNM-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.25
Rot. Bonds5

About (2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate

(2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate (PubChem CID 26698526) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is (2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate
PubChem CID26698526
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Name(2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1cccc(C(=O)Oc2ccccc2Cl)c1
InChIInChI=1S/C16H16ClNO4S/c1-11(2)18-23(20,21)13-7-5-6-12(10-13)16(19)22-15-9-4-3-8-14(15)17/h3-11,18H,1-2H3
InChIKeyZYQZVIOQSGJNNM-UHFFFAOYSA-N
XLogP3.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.25
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

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate
CID 7768294
(1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate
CID 41214201
methyl 3-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]benzoate
CID 31760778
1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate
CID 17443994
methyl 3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfamoyl]benzoate
CID 31761098
(2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564866
N-[(3,4-dichlorophenyl)methyl]-N-ethyl-3-(propan-2-ylsulfamoyl)benzamide
CID 55915255
N-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 46600294
3-(propan-2-ylsulfamoyl)-N-pyridin-2-ylbenzamide
CID 35035772
(2R)-2-(2-chlorophenoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 7816091
(2S)-2-(2-chlorophenoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 7816093
(1-methylpyrazol-4-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate
CID 78797354

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of (2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate (CID 26698526) is (2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for (2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for (2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate is CC(C)NS(=O)(=O)c1cccc(C(=O)Oc2ccccc2Cl)c1.
What is the InChIKey of (2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is ZYQZVIOQSGJNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-11(2)18-23(20,21)13-7-5-6-12(10-13)16(19)22-15-9-4-3-8-14(15)17/h3-11,18H,1-2H3.
What are the key properties of (2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate?
(2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 353.83 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 26698526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).