4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid

C24H22ClNO6S — CID 66978830

IUPAC4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
SMILESCC(=O)Oc1ccccc1CCN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClNO6S/c1-17(27)32-23-5-3-2-4-19(23)14-15-26(16-18-6-8-20(9-7-18)24(28)29)33(30,31)22-12-10-21(25)11-13-22/h2-13H,14-16H2,1H3,(H,28,29)
InChIKeyFDAYNCYLTLDUIY-UHFFFAOYSA-N
MW487.96 g/mol
LogP4.40
Rot. Bonds9

About 4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid

4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid (PubChem CID 66978830) has the molecular formula C24H22ClNO6S and a molecular weight of 487.96 g/mol. Its IUPAC name is 4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
PubChem CID66978830
Molecular FormulaC24H22ClNO6S
Molecular Weight487.96 g/mol
Exact Mass487.09
IUPAC Name4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
SMILESCC(=O)Oc1ccccc1CCN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClNO6S/c1-17(27)32-23-5-3-2-4-19(23)14-15-26(16-18-6-8-20(9-7-18)24(28)29)33(30,31)22-12-10-21(25)11-13-22/h2-13H,14-16H2,1H3,(H,28,29)
InChIKeyFDAYNCYLTLDUIY-UHFFFAOYSA-N
XLogP4.40
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid 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

3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid
CID 66978824
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
N-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 112759604
5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid
CID 70530669
4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 11641377
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 3926551
N-benzyl-4-chloro-N-[[4-[(propanoylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 26861330
N,N-dibenzyl-4-[2-(4-chlorophenoxy)acetyl]benzenesulfonamide
CID 18669510
4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide
CID 66978858
N-benzyl-4-chloro-N-[[4-(3-cyclopropylpropanoyl)phenyl]methyl]benzenesulfonamide
CID 58129138
4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 90697398

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid (CID 66978830) is 4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid is CC(=O)Oc1ccccc1CCN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid?
The InChIKey is FDAYNCYLTLDUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO6S/c1-17(27)32-23-5-3-2-4-19(23)14-15-26(16-18-6-8-20(9-7-18)24(28)29)33(30,31)22-12-10-21(25)11-13-22/h2-13H,14-16H2,1H3,(H,28,29).
What are the key properties of 4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid?
4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid has a molecular weight of 487.96 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 66978830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).