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

C33H26ClNO7S — CID 23856043

IUPACethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(C)cc3)cc12
InChIInChI=1S/C33H26ClNO7S/c1-4-41-33(38)30-21(3)42-29-18-15-24(19-28(29)30)35(43(39,40)25-16-9-20(2)10-17-25)32(37)27-8-6-5-7-26(27)31(36)22-11-13-23(34)14-12-22/h5-19H,4H2,1-3H3
InChIKeyXRAJOSWIZKLYLH-UHFFFAOYSA-N
MW616.09 g/mol
LogP7.15
Rot. Bonds8

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

ethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 23856043) has the molecular formula C33H26ClNO7S and a molecular weight of 616.09 g/mol. Its IUPAC name is ethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID23856043
Molecular FormulaC33H26ClNO7S
Molecular Weight616.09 g/mol
Exact Mass615.11
IUPAC Nameethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(C)cc3)cc12
InChIInChI=1S/C33H26ClNO7S/c1-4-41-33(38)30-21(3)42-29-18-15-24(19-28(29)30)35(43(39,40)25-16-9-20(2)10-17-25)32(37)27-8-6-5-7-26(27)31(36)22-11-13-23(34)14-12-22/h5-19H,4H2,1-3H3
InChIKeyXRAJOSWIZKLYLH-UHFFFAOYSA-N
XLogP7.15
TPSA110.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.09
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[benzenesulfonyl-(4-methylbenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 2340141
ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23935281
ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 6618100
methyl 5-[benzenesulfonyl-(2-chlorobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 1183885
methyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 1110200
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(benzenesulfonyl)-4-chlorobenzamide
CID 6618120
ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 15998902
ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 23917561
methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 6617647
ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 22331187
ethyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992564
ethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
CID 23945511

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 23856043) is ethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(C)cc3)cc12.
What is the InChIKey of ethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is XRAJOSWIZKLYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClNO7S/c1-4-41-33(38)30-21(3)42-29-18-15-24(19-28(29)30)35(43(39,40)25-16-9-20(2)10-17-25)32(37)27-8-6-5-7-26(27)31(36)22-11-13-23(34)14-12-22/h5-19H,4H2,1-3H3.
What are the key properties of ethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
ethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 616.09 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 23856043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).