ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

C27H24ClNO6S — CID 23935281

IUPACethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3Cl)S(=O)(=O)c3ccc(CC)cc3)cc12
InChIInChI=1S/C27H24ClNO6S/c1-4-18-10-13-20(14-11-18)36(32,33)29(26(30)21-8-6-7-9-23(21)28)19-12-15-24-22(16-19)25(17(3)35-24)27(31)34-5-2/h6-16H,4-5H2,1-3H3
InChIKeyBXZUBXUYXUMZPK-UHFFFAOYSA-N
MW526.01 g/mol
LogP6.17
Rot. Bonds7

About ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 23935281) has the molecular formula C27H24ClNO6S and a molecular weight of 526.01 g/mol. Its IUPAC name is ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID23935281
Molecular FormulaC27H24ClNO6S
Molecular Weight526.01 g/mol
Exact Mass525.10
IUPAC Nameethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3Cl)S(=O)(=O)c3ccc(CC)cc3)cc12
InChIInChI=1S/C27H24ClNO6S/c1-4-18-10-13-20(14-11-18)36(32,33)29(26(30)21-8-6-7-9-23(21)28)19-12-15-24-22(16-19)25(17(3)35-24)27(31)34-5-2/h6-16H,4-5H2,1-3H3
InChIKeyBXZUBXUYXUMZPK-UHFFFAOYSA-N
XLogP6.17
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.01
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 23935281) is ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3Cl)S(=O)(=O)c3ccc(CC)cc3)cc12.
What is the InChIKey of ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is BXZUBXUYXUMZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO6S/c1-4-18-10-13-20(14-11-18)36(32,33)29(26(30)21-8-6-7-9-23(21)28)19-12-15-24-22(16-19)25(17(3)35-24)27(31)34-5-2/h6-16H,4-5H2,1-3H3.
What are the key properties of ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 526.01 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 23935281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).