ethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

C29H31ClN2O7S — CID 170308557

IUPACethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CC)c3ccc(CC(Cl)N(Cc4ccco4)C(C)=O)cc3)cc2c1C
InChIInChI=1S/C29H31ClN2O7S/c1-5-32(40(35,36)24-13-14-26-25(17-24)19(3)28(39-26)29(34)37-6-2)22-11-9-21(10-12-22)16-27(30)31(20(4)33)18-23-8-7-15-38-23/h7-15,17,27H,5-6,16,18H2,1-4H3
InChIKeyNXGVOTAWRMDPOL-UHFFFAOYSA-N
MW587.09 g/mol
LogP5.88
Rot. Bonds11

About ethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 170308557) has the molecular formula C29H31ClN2O7S and a molecular weight of 587.09 g/mol. Its IUPAC name is ethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
PubChem CID170308557
Molecular FormulaC29H31ClN2O7S
Molecular Weight587.09 g/mol
Exact Mass586.15
IUPAC Nameethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CC)c3ccc(CC(Cl)N(Cc4ccco4)C(C)=O)cc3)cc2c1C
InChIInChI=1S/C29H31ClN2O7S/c1-5-32(40(35,36)24-13-14-26-25(17-24)19(3)28(39-26)29(34)37-6-2)22-11-9-21(10-12-22)16-27(30)31(20(4)33)18-23-8-7-15-38-23/h7-15,17,27H,5-6,16,18H2,1-4H3
InChIKeyNXGVOTAWRMDPOL-UHFFFAOYSA-N
XLogP5.88
TPSA110.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.09
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze ethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308530
ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 169244719
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-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308540
ethyl 3-methyl-5-[(2-phenylacetyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 169244624
ethyl 3-[[4-[furan-2-ylmethyl(methyl)sulfamoyl]benzoyl]amino]-1-benzofuran-2-carboxylate
CID 43947524
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-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 167174673
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-[[6-[ethyl(phenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylate
CID 19260029
5-chloro-N-(furan-2-ylmethyl)-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 18109842

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (CID 170308557) is ethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N(CC)c3ccc(CC(Cl)N(Cc4ccco4)C(C)=O)cc3)cc2c1C.
What is the InChIKey of ethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is NXGVOTAWRMDPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O7S/c1-5-32(40(35,36)24-13-14-26-25(17-24)19(3)28(39-26)29(34)37-6-2)22-11-9-21(10-12-22)16-27(30)31(20(4)33)18-23-8-7-15-38-23/h7-15,17,27H,5-6,16,18H2,1-4H3.
What are the key properties of ethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 587.09 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 170308557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).