5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid

C25H21ClFNO5S — CID 167174367

IUPAC5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(Cl)cc3F)cc12
InChIInChI=1S/C25H21ClFNO5S/c1-16-21-14-20(9-10-23(21)33-24(16)25(29)30)34(31,32)28(12-11-17-5-3-2-4-6-17)15-18-7-8-19(26)13-22(18)27/h2-10,13-14H,11-12,15H2,1H3,(H,29,30)
InChIKeyALSKHTUYKILOSK-UHFFFAOYSA-N
MW501.96 g/mol
LogP5.67
Rot. Bonds8

About 5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid

5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 167174367) has the molecular formula C25H21ClFNO5S and a molecular weight of 501.96 g/mol. Its IUPAC name is 5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID167174367
Molecular FormulaC25H21ClFNO5S
Molecular Weight501.96 g/mol
Exact Mass501.08
IUPAC Name5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(Cl)cc3F)cc12
InChIInChI=1S/C25H21ClFNO5S/c1-16-21-14-20(9-10-23(21)33-24(16)25(29)30)34(31,32)28(12-11-17-5-3-2-4-6-17)15-18-7-8-19(26)13-22(18)27/h2-10,13-14H,11-12,15H2,1H3,(H,29,30)
InChIKeyALSKHTUYKILOSK-UHFFFAOYSA-N
XLogP5.67
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.96
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-chloro-6-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174713
ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 167174296
5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174430
3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174309
ethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 167174160
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
5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid
CID 127049190
ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 167174673
3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175493816
N-benzyl-5-(diethylsulfamoyl)-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 15987906
tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate
CID 175493743
5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 86943414

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (CID 167174367) is 5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(Cl)cc3F)cc12.
What is the InChIKey of 5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is ALSKHTUYKILOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO5S/c1-16-21-14-20(9-10-23(21)33-24(16)25(29)30)34(31,32)28(12-11-17-5-3-2-4-6-17)15-18-7-8-19(26)13-22(18)27/h2-10,13-14H,11-12,15H2,1H3,(H,29,30).
What are the key properties of 5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 501.96 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 167174367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).