ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

C38H42ClN3O7S — CID 175958163

IUPACethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCCN(CC)c1ccc(CN(Cc2ccco2)C(=O)c2ccccc2Cl)c(N(CC)S(=O)(=O)c2ccc3oc(C(=O)OCC)c(C)c3c2)c1
InChIInChI=1S/C38H42ClN3O7S/c1-6-20-40(7-2)28-17-16-27(24-41(25-29-13-12-21-48-29)37(43)31-14-10-11-15-33(31)39)34(22-28)42(8-3)50(45,46)30-18-19-35-32(23-30)26(5)36(49-35)38(44)47-9-4/h10-19,21-23H,6-9,20,24-25H2,1-5H3
InChIKeyQYPHNVJLYONCAJ-UHFFFAOYSA-N
MW720.29 g/mol
LogP8.46
Rot. Bonds15

About ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 175958163) has the molecular formula C38H42ClN3O7S and a molecular weight of 720.29 g/mol. Its IUPAC name is ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
PubChem CID175958163
Molecular FormulaC38H42ClN3O7S
Molecular Weight720.29 g/mol
Exact Mass719.24
IUPAC Nameethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCCN(CC)c1ccc(CN(Cc2ccco2)C(=O)c2ccccc2Cl)c(N(CC)S(=O)(=O)c2ccc3oc(C(=O)OCC)c(C)c3c2)c1
InChIInChI=1S/C38H42ClN3O7S/c1-6-20-40(7-2)28-17-16-27(24-41(25-29-13-12-21-48-29)37(43)31-14-10-11-15-33(31)39)34(22-28)42(8-3)50(45,46)30-18-19-35-32(23-30)26(5)36(49-35)38(44)47-9-4/h10-19,21-23H,6-9,20,24-25H2,1-5H3
InChIKeyQYPHNVJLYONCAJ-UHFFFAOYSA-N
XLogP8.46
TPSA113.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.29
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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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
ethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308530
ethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate
CID 175511093
ethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308557
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
N-[[2-[[4-[butanoyl(methyl)amino]phenyl]sulfonylamino]-5-chlorophenyl]methyl]-2-chloro-N-(furan-2-ylmethyl)benzamide
CID 170308496
ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 167174296
ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate
CID 170308457
ethyl 5-[[4-chloro-2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308407
[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83273465
ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23935281

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (CID 175958163) is ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is CCCN(CC)c1ccc(CN(Cc2ccco2)C(=O)c2ccccc2Cl)c(N(CC)S(=O)(=O)c2ccc3oc(C(=O)OCC)c(C)c3c2)c1.
What is the InChIKey of ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is QYPHNVJLYONCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClN3O7S/c1-6-20-40(7-2)28-17-16-27(24-41(25-29-13-12-21-48-29)37(43)31-14-10-11-15-33(31)39)34(22-28)42(8-3)50(45,46)30-18-19-35-32(23-30)26(5)36(49-35)38(44)47-9-4/h10-19,21-23H,6-9,20,24-25H2,1-5H3.
What are the key properties of ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 720.29 g/mol, XLogP of 8.46, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 175958163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).