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

C24H20N2O7S — CID 175493816

IUPAC3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C24H20N2O7S/c1-16-21-15-20(11-12-22(21)33-23(16)24(27)28)34(31,32)25(14-13-17-5-3-2-4-6-17)18-7-9-19(10-8-18)26(29)30/h2-12,15H,13-14H2,1H3,(H,27,28)
InChIKeyQRGGRABNHXWAFZ-UHFFFAOYSA-N
MW480.50 g/mol
LogP4.79
Rot. Bonds8

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

3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid (PubChem CID 175493816) has the molecular formula C24H20N2O7S and a molecular weight of 480.50 g/mol. Its IUPAC name is 3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
PubChem CID175493816
Molecular FormulaC24H20N2O7S
Molecular Weight480.50 g/mol
Exact Mass480.10
IUPAC Name3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C24H20N2O7S/c1-16-21-15-20(11-12-22(21)33-23(16)24(27)28)34(31,32)25(14-13-17-5-3-2-4-6-17)18-7-9-19(10-8-18)26(29)30/h2-12,15H,13-14H2,1H3,(H,27,28)
InChIKeyQRGGRABNHXWAFZ-UHFFFAOYSA-N
XLogP4.79
TPSA130.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-[2-phenylethyl-[4-(4-propoxycarbonylpiperazin-1-yl)phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174433
5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174430
3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174704
5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid
CID 127049190
5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174541
3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174259
5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174367
5-[(2-chloro-6-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174713
ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065122
3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174309
3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175978275
5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 4286540

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid (CID 175493816) is 3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccc([N+](=O)[O-])cc3)cc12.
What is the InChIKey of 3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is QRGGRABNHXWAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O7S/c1-16-21-15-20(11-12-22(21)33-23(16)24(27)28)34(31,32)25(14-13-17-5-3-2-4-6-17)18-7-9-19(10-8-18)26(29)30/h2-12,15H,13-14H2,1H3,(H,27,28).
What are the key properties of 3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?
3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 480.50 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 175493816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).