[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate

C16H17NO4S — CID 177425846

IUPAC[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H17NO4S/c1-12-3-9-16(10-4-12)22(19,20)17-11-14-5-7-15(8-6-14)21-13(2)18/h3-10,17H,11H2,1-2H3
InChIKeyFAAOGXCQEPBLCO-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.40
Rot. Bonds5

About [4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate

[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate (PubChem CID 177425846) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is [4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate
PubChem CID177425846
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H17NO4S/c1-12-3-9-16(10-4-12)22(19,20)17-11-14-5-7-15(8-6-14)21-13(2)18/h3-10,17H,11H2,1-2H3
InChIKeyFAAOGXCQEPBLCO-UHFFFAOYSA-N
XLogP2.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(4-methylphenyl)methylsulfamoyl]phenyl]acetamide
CID 669174
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 60919101
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
[4-[(2-methoxyphenyl)methylsulfamoyl]phenyl] acetate
CID 57422344
[4-[(4-methylphenyl)methylcarbamoyl]phenyl] acetate
CID 854746
[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl] acetate
CID 69350721
[4-[4-(4-hydroxybutylsulfamoyl)phenyl]phenyl] acetate
CID 11552296
(4-methylphenyl) acetate;zinc
CID 159589232
(4-methylphenyl) 2-(4-acetyloxyphenyl)acetate
CID 167274281
methyl 4-[(4-methoxyphenyl)methylsulfamoyl]benzoate
CID 26527056
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 70094597
4-(1-aminoethyl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 43097507

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate?
The IUPAC name of [4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate (CID 177425846) is [4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate?
The canonical SMILES for [4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate is CC(=O)Oc1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate?
The InChIKey is FAAOGXCQEPBLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12-3-9-16(10-4-12)22(19,20)17-11-14-5-7-15(8-6-14)21-13(2)18/h3-10,17H,11H2,1-2H3.
What are the key properties of [4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate?
[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate has a molecular weight of 319.38 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate is sourced from PubChem (CID 177425846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).