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

C29H32ClN3O7S — CID 170308530

IUPACethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CC)c3ccc(Cl)cc3CN(Cc3ccco3)C(=O)N(C)C)cc2c1C
InChIInChI=1S/C29H32ClN3O7S/c1-6-33(41(36,37)23-11-13-26-24(16-23)19(3)27(40-26)28(34)38-7-2)25-12-10-21(30)15-20(25)17-32(29(35)31(4)5)18-22-9-8-14-39-22/h8-16H,6-7,17-18H2,1-5H3
InChIKeyZCZMNHJWZLEEKT-UHFFFAOYSA-N
MW602.11 g/mol
LogP6.06
Rot. Bonds10

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

ethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 170308530) has the molecular formula C29H32ClN3O7S and a molecular weight of 602.11 g/mol. Its IUPAC name is ethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
PubChem CID170308530
Molecular FormulaC29H32ClN3O7S
Molecular Weight602.11 g/mol
Exact Mass601.16
IUPAC Nameethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CC)c3ccc(Cl)cc3CN(Cc3ccco3)C(=O)N(C)C)cc2c1C
InChIInChI=1S/C29H32ClN3O7S/c1-6-33(41(36,37)23-11-13-26-24(16-23)19(3)27(40-26)28(34)38-7-2)25-12-10-21(30)15-20(25)17-32(29(35)31(4)5)18-22-9-8-14-39-22/h8-16H,6-7,17-18H2,1-5H3
InChIKeyZCZMNHJWZLEEKT-UHFFFAOYSA-N
XLogP6.06
TPSA113.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.11
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308540
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-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308407
ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate
CID 170308457
ethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308557
ethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate
CID 175511093
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
5-chloro-N-(furan-2-ylmethyl)-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 18109842
ethyl 5-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 11957282

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (CID 170308530) is ethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N(CC)c3ccc(Cl)cc3CN(Cc3ccco3)C(=O)N(C)C)cc2c1C.
What is the InChIKey of ethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is ZCZMNHJWZLEEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O7S/c1-6-33(41(36,37)23-11-13-26-24(16-23)19(3)27(40-26)28(34)38-7-2)25-12-10-21(30)15-20(25)17-32(29(35)31(4)5)18-22-9-8-14-39-22/h8-16H,6-7,17-18H2,1-5H3.
What are the key properties of ethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 602.11 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 170308530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).