ethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

C27H30ClN3O5S — CID 170308407

IUPACethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CC)c3ccc(Cl)cc3CNCc3cccn3C)cc2c1C
InChIInChI=1S/C27H30ClN3O5S/c1-5-31(24-11-9-20(28)14-19(24)16-29-17-21-8-7-13-30(21)4)37(33,34)22-10-12-25-23(15-22)18(3)26(36-25)27(32)35-6-2/h7-15,29H,5-6,16-17H2,1-4H3
InChIKeyIOHOQSKKCCFMFC-UHFFFAOYSA-N
MW544.07 g/mol
LogP5.41
Rot. Bonds10

About ethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 170308407) has the molecular formula C27H30ClN3O5S and a molecular weight of 544.07 g/mol. Its IUPAC name is ethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
PubChem CID170308407
Molecular FormulaC27H30ClN3O5S
Molecular Weight544.07 g/mol
Exact Mass543.16
IUPAC Nameethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CC)c3ccc(Cl)cc3CNCc3cccn3C)cc2c1C
InChIInChI=1S/C27H30ClN3O5S/c1-5-31(24-11-9-20(28)14-19(24)16-29-17-21-8-7-13-30(21)4)37(33,34)22-10-12-25-23(15-22)18(3)26(36-25)27(32)35-6-2/h7-15,29H,5-6,16-17H2,1-4H3
InChIKeyIOHOQSKKCCFMFC-UHFFFAOYSA-N
XLogP5.41
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.07
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-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-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308540
ethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308530
ethyl 5-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 11957282
2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate
CID 170308429
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
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 3-methyl-5-[(2-phenylacetyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 169244624
ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 175958163
propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 112724856
ethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]-3-methyl-1-benzofuran-2-carboxylate
CID 22421342

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (CID 170308407) is ethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N(CC)c3ccc(Cl)cc3CNCc3cccn3C)cc2c1C.
What is the InChIKey of ethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is IOHOQSKKCCFMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5S/c1-5-31(24-11-9-20(28)14-19(24)16-29-17-21-8-7-13-30(21)4)37(33,34)22-10-12-25-23(15-22)18(3)26(36-25)27(32)35-6-2/h7-15,29H,5-6,16-17H2,1-4H3.
What are the key properties of ethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 544.07 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 170308407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).