ethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate

C23H21NO6S — CID 3727396

IUPACethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(C(=O)c2cccc(Oc3ccccc3)c2)S(C)(=O)=O)c1
InChIInChI=1S/C23H21NO6S/c1-3-29-23(26)18-10-7-11-19(15-18)24(31(2,27)28)22(25)17-9-8-14-21(16-17)30-20-12-5-4-6-13-20/h4-16H,3H2,1-2H3
InChIKeyZUAPJDSZPAGPGS-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.26
Rot. Bonds7

About ethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate

ethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate (PubChem CID 3727396) has the molecular formula C23H21NO6S and a molecular weight of 439.49 g/mol. Its IUPAC name is ethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate
PubChem CID3727396
Molecular FormulaC23H21NO6S
Molecular Weight439.49 g/mol
Exact Mass439.11
IUPAC Nameethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(C(=O)c2cccc(Oc3ccccc3)c2)S(C)(=O)=O)c1
InChIInChI=1S/C23H21NO6S/c1-3-29-23(26)18-10-7-11-19(15-18)24(31(2,27)28)22(25)17-9-8-14-21(16-17)30-20-12-5-4-6-13-20/h4-16H,3H2,1-2H3
InChIKeyZUAPJDSZPAGPGS-UHFFFAOYSA-N
XLogP4.26
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate
CID 4598629
N-(2-methylquinolin-6-yl)-N-methylsulfonyl-3-phenoxybenzamide
CID 3706560
ethyl 3-[[2-(2-methoxyphenyl)acetyl]-methylsulfonylamino]benzoate
CID 74224124
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate
CID 5019901
ethyl 3-(3,5-dichlorophenoxy)benzoate
CID 170871962
ethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate
CID 5019895
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate
CID 7100431
ethyl 3-[(2-amino-1,3-thiazol-5-yl)oxy]benzoate
CID 86669549
ethyl 3-[iodo(sulfanyl)amino]benzoate
CID 88954067
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511443

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate?
The IUPAC name of ethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate (CID 3727396) is ethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate?
The canonical SMILES for ethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate is CCOC(=O)c1cccc(N(C(=O)c2cccc(Oc3ccccc3)c2)S(C)(=O)=O)c1.
What is the InChIKey of ethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate?
The InChIKey is ZUAPJDSZPAGPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6S/c1-3-29-23(26)18-10-7-11-19(15-18)24(31(2,27)28)22(25)17-9-8-14-21(16-17)30-20-12-5-4-6-13-20/h4-16H,3H2,1-2H3.
What are the key properties of ethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate?
ethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate has a molecular weight of 439.49 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate is sourced from PubChem (CID 3727396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).