ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-hydroxybenzoate

C21H18BrNO5S — CID 25094694

IUPACethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-hydroxybenzoate
SMILESCCOC(=O)c1ccc(O)c(NS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C21H18BrNO5S/c1-2-28-21(25)16-7-12-20(24)19(13-16)23-29(26,27)18-10-5-15(6-11-18)14-3-8-17(22)9-4-14/h3-13,23-24H,2H2,1H3
InChIKeyFEJDAOAZBXYWQO-UHFFFAOYSA-N
MW476.35 g/mol
LogP4.80
Rot. Bonds6

About ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-hydroxybenzoate

ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-hydroxybenzoate (PubChem CID 25094694) has the molecular formula C21H18BrNO5S and a molecular weight of 476.35 g/mol. Its IUPAC name is ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-hydroxybenzoate
PubChem CID25094694
Molecular FormulaC21H18BrNO5S
Molecular Weight476.35 g/mol
Exact Mass475.01
IUPAC Nameethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-hydroxybenzoate
SMILESCCOC(=O)c1ccc(O)c(NS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C21H18BrNO5S/c1-2-28-21(25)16-7-12-20(24)19(13-16)23-29(26,27)18-10-5-15(6-11-18)14-3-8-17(22)9-4-14/h3-13,23-24H,2H2,1H3
InChIKeyFEJDAOAZBXYWQO-UHFFFAOYSA-N
XLogP4.80
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-hydroxybenzoate?
The IUPAC name of ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-hydroxybenzoate (CID 25094694) is ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-hydroxybenzoate.
What is the SMILES notation for ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-hydroxybenzoate?
The canonical SMILES for ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-hydroxybenzoate is CCOC(=O)c1ccc(O)c(NS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)c1.
What is the InChIKey of ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-hydroxybenzoate?
The InChIKey is FEJDAOAZBXYWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO5S/c1-2-28-21(25)16-7-12-20(24)19(13-16)23-29(26,27)18-10-5-15(6-11-18)14-3-8-17(22)9-4-14/h3-13,23-24H,2H2,1H3.
What are the key properties of ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-hydroxybenzoate?
ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-hydroxybenzoate has a molecular weight of 476.35 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-hydroxybenzoate is sourced from PubChem (CID 25094694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).