ethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate

C27H22BrNO6S — CID 3659707

IUPACethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(N(C(=O)C=Cc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)cc12
InChIInChI=1S/C27H22BrNO6S/c1-3-34-27(31)26-18(2)35-24-15-12-21(17-23(24)26)29(25(30)16-9-19-7-5-4-6-8-19)36(32,33)22-13-10-20(28)11-14-22/h4-17H,3H2,1-2H3
InChIKeyFUAUQENNCMYLAY-UHFFFAOYSA-N
MW568.45 g/mol
LogP6.12
Rot. Bonds7

About ethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate

ethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 3659707) has the molecular formula C27H22BrNO6S and a molecular weight of 568.45 g/mol. Its IUPAC name is ethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID3659707
Molecular FormulaC27H22BrNO6S
Molecular Weight568.45 g/mol
Exact Mass567.04
IUPAC Nameethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(N(C(=O)C=Cc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)cc12
InChIInChI=1S/C27H22BrNO6S/c1-3-34-27(31)26-18(2)35-24-15-12-21(17-23(24)26)29(25(30)16-9-19-7-5-4-6-8-19)36(32,33)22-13-10-20(28)11-14-22/h4-17H,3H2,1-2H3
InChIKeyFUAUQENNCMYLAY-UHFFFAOYSA-N
XLogP6.12
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.45
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 6618100
ethyl 5-[benzenesulfonyl-(4-methylbenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 2340141
ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 22331187
methyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23735014
ethyl 5-[(4-bromophenyl)sulfonyl-(morpholine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 23968835
ethyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992564
ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23935281
ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
CID 22331803
ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 23883798
ethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23856043
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate (CID 3659707) is ethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(N(C(=O)C=Cc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)cc12.
What is the InChIKey of ethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is FUAUQENNCMYLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrNO6S/c1-3-34-27(31)26-18(2)35-24-15-12-21(17-23(24)26)29(25(30)16-9-19-7-5-4-6-8-19)36(32,33)22-13-10-20(28)11-14-22/h4-17H,3H2,1-2H3.
What are the key properties of ethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?
ethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 568.45 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 3659707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).