ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

C28H29ClN2O5S — CID 170308540

IUPACethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CC)c3ccc(Cl)cc3CNCc3ccccc3)cc2c1C
InChIInChI=1S/C28H29ClN2O5S/c1-4-31(25-13-11-22(29)15-21(25)18-30-17-20-9-7-6-8-10-20)37(33,34)23-12-14-26-24(16-23)19(3)27(36-26)28(32)35-5-2/h6-16,30H,4-5,17-18H2,1-3H3
InChIKeyIAGQFSQYOHOAMG-UHFFFAOYSA-N
MW541.07 g/mol
LogP6.08
Rot. Bonds10

About ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 170308540) has the molecular formula C28H29ClN2O5S and a molecular weight of 541.07 g/mol. Its IUPAC name is ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
PubChem CID170308540
Molecular FormulaC28H29ClN2O5S
Molecular Weight541.07 g/mol
Exact Mass540.15
IUPAC Nameethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CC)c3ccc(Cl)cc3CNCc3ccccc3)cc2c1C
InChIInChI=1S/C28H29ClN2O5S/c1-4-31(25-13-11-22(29)15-21(25)18-30-17-20-9-7-6-8-10-20)37(33,34)23-12-14-26-24(16-23)19(3)27(36-26)28(32)35-5-2/h6-16,30H,4-5,17-18H2,1-3H3
InChIKeyIAGQFSQYOHOAMG-UHFFFAOYSA-N
XLogP6.08
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308407
ethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308530
ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 167174296
ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065122
2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate
CID 170308429
5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid
CID 127049190
ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 169244719
5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170308400
ethyl 5-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 11957282
ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 167174673
ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 175958163
ethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308557

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (CID 170308540) is ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N(CC)c3ccc(Cl)cc3CNCc3ccccc3)cc2c1C.
What is the InChIKey of ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is IAGQFSQYOHOAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O5S/c1-4-31(25-13-11-22(29)15-21(25)18-30-17-20-9-7-6-8-10-20)37(33,34)23-12-14-26-24(16-23)19(3)27(36-26)28(32)35-5-2/h6-16,30H,4-5,17-18H2,1-3H3.
What are the key properties of ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 541.07 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 170308540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).