ethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate

C38H39NO7S — CID 167174691

IUPACethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(-c4ccccc4C(=O)OC(C)(C)C)cc3)cc2c1C
InChIInChI=1S/C38H39NO7S/c1-6-44-37(41)35-26(2)33-24-30(20-21-34(33)45-35)47(42,43)39(23-22-27-12-8-7-9-13-27)25-28-16-18-29(19-17-28)31-14-10-11-15-32(31)36(40)46-38(3,4)5/h7-21,24H,6,22-23,25H2,1-5H3
InChIKeyLPAMUJDYNRPUJI-UHFFFAOYSA-N
MW653.80 g/mol
LogP7.97
Rot. Bonds11

About ethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate

ethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate (PubChem CID 167174691) has the molecular formula C38H39NO7S and a molecular weight of 653.80 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate
PubChem CID167174691
Molecular FormulaC38H39NO7S
Molecular Weight653.80 g/mol
Exact Mass653.24
IUPAC Nameethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(-c4ccccc4C(=O)OC(C)(C)C)cc3)cc2c1C
InChIInChI=1S/C38H39NO7S/c1-6-44-37(41)35-26(2)33-24-30(20-21-34(33)45-35)47(42,43)39(23-22-27-12-8-7-9-13-27)25-28-16-18-29(19-17-28)31-14-10-11-15-32(31)36(40)46-38(3,4)5/h7-21,24H,6,22-23,25H2,1-5H3
InChIKeyLPAMUJDYNRPUJI-UHFFFAOYSA-N
XLogP7.97
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.80
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 167174673
3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174309
ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 167174296
tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate
CID 175493743
ethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 167174160
2-(ethoxymethyl)-3-methyl-N-[(4-methylphenyl)methyl]-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide
CID 175638222
5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174430
3-methyl-5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175493693
ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065122
tert-butyl 4-[2-[[but-3-ynyl-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl]amino]methyl]phenyl]piperazine-1-carboxylate
CID 175493748
5-[(2-chloro-6-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174713
ethyl 3-methyl-5-[(2-phenylacetyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 169244624

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate (CID 167174691) is ethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(-c4ccccc4C(=O)OC(C)(C)C)cc3)cc2c1C.
What is the InChIKey of ethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate?
The InChIKey is LPAMUJDYNRPUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39NO7S/c1-6-44-37(41)35-26(2)33-24-30(20-21-34(33)45-35)47(42,43)39(23-22-27-12-8-7-9-13-27)25-28-16-18-29(19-17-28)31-14-10-11-15-32(31)36(40)46-38(3,4)5/h7-21,24H,6,22-23,25H2,1-5H3.
What are the key properties of ethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate?
ethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate has a molecular weight of 653.80 g/mol, XLogP of 7.97, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 167174691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).