ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]benzoate

C16H16BrNO5S — CID 8823798

IUPACethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2cc(Br)ccc2OC)c1
InChIInChI=1S/C16H16BrNO5S/c1-3-23-16(19)11-5-4-6-13(9-11)18-24(20,21)15-10-12(17)7-8-14(15)22-2/h4-10,18H,3H2,1-2H3
InChIKeyJTDKFEJQOMKCJO-UHFFFAOYSA-N
MW414.28 g/mol
LogP3.44
Rot. Bonds6

About ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]benzoate

ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]benzoate (PubChem CID 8823798) has the molecular formula C16H16BrNO5S and a molecular weight of 414.28 g/mol. Its IUPAC name is ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]benzoate
PubChem CID8823798
Molecular FormulaC16H16BrNO5S
Molecular Weight414.28 g/mol
Exact Mass412.99
IUPAC Nameethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2cc(Br)ccc2OC)c1
InChIInChI=1S/C16H16BrNO5S/c1-3-23-16(19)11-5-4-6-13(9-11)18-24(20,21)15-10-12(17)7-8-14(15)22-2/h4-10,18H,3H2,1-2H3
InChIKeyJTDKFEJQOMKCJO-UHFFFAOYSA-N
XLogP3.44
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]benzoate (CID 8823798) is ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]benzoate is CCOC(=O)c1cccc(NS(=O)(=O)c2cc(Br)ccc2OC)c1.
What is the InChIKey of ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]benzoate?
The InChIKey is JTDKFEJQOMKCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5S/c1-3-23-16(19)11-5-4-6-13(9-11)18-24(20,21)15-10-12(17)7-8-14(15)22-2/h4-10,18H,3H2,1-2H3.
What are the key properties of ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]benzoate?
ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]benzoate has a molecular weight of 414.28 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 8823798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).