5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid

C27H27NO5S — CID 167174430

IUPAC5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1cccc(C)c1CN(CCc1ccccc1)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1
InChIInChI=1S/C27H27NO5S/c1-18-8-7-9-19(2)24(18)17-28(15-14-21-10-5-4-6-11-21)34(31,32)22-12-13-25-23(16-22)20(3)26(33-25)27(29)30/h4-13,16H,14-15,17H2,1-3H3,(H,29,30)
InChIKeyLFSLNELCCUUIQO-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.49
Rot. Bonds8

About 5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid

5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 167174430) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID167174430
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Name5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1cccc(C)c1CN(CCc1ccccc1)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1
InChIInChI=1S/C27H27NO5S/c1-18-8-7-9-19(2)24(18)17-28(15-14-21-10-5-4-6-11-21)34(31,32)22-12-13-25-23(16-22)20(3)26(33-25)27(29)30/h4-13,16H,14-15,17H2,1-3H3,(H,29,30)
InChIKeyLFSLNELCCUUIQO-UHFFFAOYSA-N
XLogP5.49
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid 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

5-[(2-chloro-6-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174713
5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174367
3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174309
3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175493816
ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 167174673
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-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 167174296
N-benzyl-5-(diethylsulfamoyl)-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 15987906
5-(dibutylsulfamoyl)-3-methyl-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 20967856
3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174704
ethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 167174691
ethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 167174160

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (CID 167174430) is 5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is Cc1cccc(C)c1CN(CCc1ccccc1)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1.
What is the InChIKey of 5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is LFSLNELCCUUIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-18-8-7-9-19(2)24(18)17-28(15-14-21-10-5-4-6-11-21)34(31,32)22-12-13-25-23(16-22)20(3)26(33-25)27(29)30/h4-13,16H,14-15,17H2,1-3H3,(H,29,30).
What are the key properties of 5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 477.58 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 167174430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).