ethyl 4-[3-(N-(4-fluorophenyl)sulfonyl-3-phenoxyanilino)propanoylamino]benzoate

C30H27FN2O6S — CID 126695273

IUPACethyl 4-[3-(N-(4-fluorophenyl)sulfonyl-3-phenoxyanilino)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN(c2cccc(Oc3ccccc3)c2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H27FN2O6S/c1-2-38-30(35)22-11-15-24(16-12-22)32-29(34)19-20-33(40(36,37)28-17-13-23(31)14-18-28)25-7-6-10-27(21-25)39-26-8-4-3-5-9-26/h3-18,21H,2,19-20H2,1H3,(H,32,34)
InChIKeyCBKUCVYNAYIMAL-UHFFFAOYSA-N
MW562.62 g/mol
LogP6.02
Rot. Bonds11

About ethyl 4-[3-(N-(4-fluorophenyl)sulfonyl-3-phenoxyanilino)propanoylamino]benzoate

ethyl 4-[3-(N-(4-fluorophenyl)sulfonyl-3-phenoxyanilino)propanoylamino]benzoate (PubChem CID 126695273) has the molecular formula C30H27FN2O6S and a molecular weight of 562.62 g/mol. Its IUPAC name is ethyl 4-[3-(N-(4-fluorophenyl)sulfonyl-3-phenoxyanilino)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(N-(4-fluorophenyl)sulfonyl-3-phenoxyanilino)propanoylamino]benzoate
PubChem CID126695273
Molecular FormulaC30H27FN2O6S
Molecular Weight562.62 g/mol
Exact Mass562.16
IUPAC Nameethyl 4-[3-(N-(4-fluorophenyl)sulfonyl-3-phenoxyanilino)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN(c2cccc(Oc3ccccc3)c2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H27FN2O6S/c1-2-38-30(35)22-11-15-24(16-12-22)32-29(34)19-20-33(40(36,37)28-17-13-23(31)14-18-28)25-7-6-10-27(21-25)39-26-8-4-3-5-9-26/h3-18,21H,2,19-20H2,1H3,(H,32,34)
InChIKeyCBKUCVYNAYIMAL-UHFFFAOYSA-N
XLogP6.02
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(N-(4-fluorophenyl)sulfonyl-3-phenoxyanilino)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(N-(4-fluorophenyl)sulfonyl-3-phenoxyanilino)propanoylamino]benzoate (CID 126695273) is ethyl 4-[3-(N-(4-fluorophenyl)sulfonyl-3-phenoxyanilino)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(N-(4-fluorophenyl)sulfonyl-3-phenoxyanilino)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(N-(4-fluorophenyl)sulfonyl-3-phenoxyanilino)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCN(c2cccc(Oc3ccccc3)c2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[3-(N-(4-fluorophenyl)sulfonyl-3-phenoxyanilino)propanoylamino]benzoate?
The InChIKey is CBKUCVYNAYIMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O6S/c1-2-38-30(35)22-11-15-24(16-12-22)32-29(34)19-20-33(40(36,37)28-17-13-23(31)14-18-28)25-7-6-10-27(21-25)39-26-8-4-3-5-9-26/h3-18,21H,2,19-20H2,1H3,(H,32,34).
What are the key properties of ethyl 4-[3-(N-(4-fluorophenyl)sulfonyl-3-phenoxyanilino)propanoylamino]benzoate?
ethyl 4-[3-(N-(4-fluorophenyl)sulfonyl-3-phenoxyanilino)propanoylamino]benzoate has a molecular weight of 562.62 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(N-(4-fluorophenyl)sulfonyl-3-phenoxyanilino)propanoylamino]benzoate is sourced from PubChem (CID 126695273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).