ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

C27H25Cl2NO5S — CID 167174296

IUPACethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(Cl)cc3Cl)cc2c1C
InChIInChI=1S/C27H25Cl2NO5S/c1-3-34-27(31)26-18(2)23-16-22(11-12-25(23)35-26)36(32,33)30(14-13-19-7-5-4-6-8-19)17-20-9-10-21(28)15-24(20)29/h4-12,15-16H,3,13-14,17H2,1-2H3
InChIKeyBKBNOIAUTCSIQA-UHFFFAOYSA-N
MW546.47 g/mol
LogP6.66
Rot. Bonds9

About ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 167174296) has the molecular formula C27H25Cl2NO5S and a molecular weight of 546.47 g/mol. Its IUPAC name is ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
PubChem CID167174296
Molecular FormulaC27H25Cl2NO5S
Molecular Weight546.47 g/mol
Exact Mass545.08
IUPAC Nameethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(Cl)cc3Cl)cc2c1C
InChIInChI=1S/C27H25Cl2NO5S/c1-3-34-27(31)26-18(2)23-16-22(11-12-25(23)35-26)36(32,33)30(14-13-19-7-5-4-6-8-19)17-20-9-10-21(28)15-24(20)29/h4-12,15-16H,3,13-14,17H2,1-2H3
InChIKeyBKBNOIAUTCSIQA-UHFFFAOYSA-N
XLogP6.66
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174367
ethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 167174160
ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 167174673
ethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 167174691
5-[(2-chloro-6-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174713
tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate
CID 175493743
ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308540
5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174430
ethyl 3-methyl-5-[(2-phenylacetyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 169244624
3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174309
ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065122
2-(ethoxymethyl)-3-methyl-N-[(4-methylphenyl)methyl]-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide
CID 175638222

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (CID 167174296) is ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(Cl)cc3Cl)cc2c1C.
What is the InChIKey of ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is BKBNOIAUTCSIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2NO5S/c1-3-34-27(31)26-18(2)23-16-22(11-12-25(23)35-26)36(32,33)30(14-13-19-7-5-4-6-8-19)17-20-9-10-21(28)15-24(20)29/h4-12,15-16H,3,13-14,17H2,1-2H3.
What are the key properties of ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 546.47 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 167174296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).