ethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate

C33H28ClNO6S — CID 23945511

IUPACethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3cc(C)c(C)cc3C)cc12
InChIInChI=1S/C33H28ClNO6S/c1-5-40-33(37)30-27-19-26(15-16-28(27)41-31(30)23-9-7-6-8-10-23)35(32(36)24-11-13-25(34)14-12-24)42(38,39)29-18-21(3)20(2)17-22(29)4/h6-19H,5H2,1-4H3
InChIKeyFNAVQWYMAIDFAO-UHFFFAOYSA-N
MW602.11 g/mol
LogP7.89
Rot. Bonds7

About ethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate

ethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 23945511) has the molecular formula C33H28ClNO6S and a molecular weight of 602.11 g/mol. Its IUPAC name is ethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID23945511
Molecular FormulaC33H28ClNO6S
Molecular Weight602.11 g/mol
Exact Mass601.13
IUPAC Nameethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3cc(C)c(C)cc3C)cc12
InChIInChI=1S/C33H28ClNO6S/c1-5-40-33(37)30-27-19-26(15-16-28(27)41-31(30)23-9-7-6-8-10-23)35(32(36)24-11-13-25(34)14-12-24)42(38,39)29-18-21(3)20(2)17-22(29)4/h6-19H,5H2,1-4H3
InChIKeyFNAVQWYMAIDFAO-UHFFFAOYSA-N
XLogP7.89
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.11
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(4-tert-butylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 4257944
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide
CID 11842190
ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 4519636
ethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 23833363
4-chloro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide
CID 23945504
ethyl 5-[benzenesulfonyl-(4-methylbenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 2340141
ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
CID 22331803
ethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23856043
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(benzenesulfonyl)-4-chlorobenzamide
CID 6618120
ethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 992532
ethyl 5-[(4-bromophenyl)sulfonyl-(morpholine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 23968835
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide
CID 992538

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate (CID 23945511) is ethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3cc(C)c(C)cc3C)cc12.
What is the InChIKey of ethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is FNAVQWYMAIDFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClNO6S/c1-5-40-33(37)30-27-19-26(15-16-28(27)41-31(30)23-9-7-6-8-10-23)35(32(36)24-11-13-25(34)14-12-24)42(38,39)29-18-21(3)20(2)17-22(29)4/h6-19H,5H2,1-4H3.
What are the key properties of ethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate?
ethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 602.11 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 23945511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).