ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate

C22H21NO4S — CID 169371543

IUPACethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C22H21NO4S/c1-3-27-22(24)19-8-6-17(7-9-19)18-10-12-20(13-11-18)23-28(25,26)21-14-4-16(2)5-15-21/h4-15,23H,3H2,1-2H3
InChIKeyMUCPEITZYVOZIW-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.64
Rot. Bonds6

About ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate

ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate (PubChem CID 169371543) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
PubChem CID169371543
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Nameethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C22H21NO4S/c1-3-27-22(24)19-8-6-17(7-9-19)18-10-12-20(13-11-18)23-28(25,26)21-14-4-16(2)5-15-21/h4-15,23H,3H2,1-2H3
InChIKeyMUCPEITZYVOZIW-UHFFFAOYSA-N
XLogP4.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
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ethyl 4-[[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate?
The IUPAC name of ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate (CID 169371543) is ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate?
The InChIKey is MUCPEITZYVOZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-3-27-22(24)19-8-6-17(7-9-19)18-10-12-20(13-11-18)23-28(25,26)21-14-4-16(2)5-15-21/h4-15,23H,3H2,1-2H3.
What are the key properties of ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate?
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate has a molecular weight of 395.48 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate is sourced from PubChem (CID 169371543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).