ethyl 7-chloro-5-[(2,5-dibromophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

C18H14Br2ClNO5S — CID 25042342

IUPACethyl 7-chloro-5-[(2,5-dibromophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3cc(Br)ccc3Br)cc12
InChIInChI=1S/C18H14Br2ClNO5S/c1-3-26-18(23)16-9(2)27-17-12(16)7-11(8-14(17)21)22-28(24,25)15-6-10(19)4-5-13(15)20/h4-8,22H,3H2,1-2H3
InChIKeyZOYQHSCUIBHUHV-UHFFFAOYSA-N
MW551.64 g/mol
LogP5.90
Rot. Bonds5

About ethyl 7-chloro-5-[(2,5-dibromophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

ethyl 7-chloro-5-[(2,5-dibromophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 25042342) has the molecular formula C18H14Br2ClNO5S and a molecular weight of 551.64 g/mol. Its IUPAC name is ethyl 7-chloro-5-[(2,5-dibromophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-5-[(2,5-dibromophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID25042342
Molecular FormulaC18H14Br2ClNO5S
Molecular Weight551.64 g/mol
Exact Mass548.86
IUPAC Nameethyl 7-chloro-5-[(2,5-dibromophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3cc(Br)ccc3Br)cc12
InChIInChI=1S/C18H14Br2ClNO5S/c1-3-26-18(23)16-9(2)27-17-12(16)7-11(8-14(17)21)22-28(24,25)15-6-10(19)4-5-13(15)20/h4-8,22H,3H2,1-2H3
InChIKeyZOYQHSCUIBHUHV-UHFFFAOYSA-N
XLogP5.90
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-5-[(2,5-dibromophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 7-chloro-5-[(2,5-dibromophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 25042342) is ethyl 7-chloro-5-[(2,5-dibromophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-5-[(2,5-dibromophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-5-[(2,5-dibromophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3cc(Br)ccc3Br)cc12.
What is the InChIKey of ethyl 7-chloro-5-[(2,5-dibromophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is ZOYQHSCUIBHUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2ClNO5S/c1-3-26-18(23)16-9(2)27-17-12(16)7-11(8-14(17)21)22-28(24,25)15-6-10(19)4-5-13(15)20/h4-8,22H,3H2,1-2H3.
What are the key properties of ethyl 7-chloro-5-[(2,5-dibromophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
ethyl 7-chloro-5-[(2,5-dibromophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 551.64 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-5-[(2,5-dibromophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 25042342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).