3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid

C43H37N3O6S — CID 167174259

IUPAC3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4ccc(C#Cc5ccccc5)cc4)CC3)cc12
InChIInChI=1S/C43H37N3O6S/c1-31-37-30-36(22-23-40(37)52-41(31)43(48)49)53(50,51)46(25-24-33-12-6-3-7-13-33)39-15-9-8-14-38(39)44-26-28-45(29-27-44)42(47)35-20-18-34(19-21-35)17-16-32-10-4-2-5-11-32/h2-15,18-23,30H,24-29H2,1H3,(H,48,49)
InChIKeyQLXYHIHFVARZMA-UHFFFAOYSA-N
MW723.85 g/mol
LogP7.24
Rot. Bonds9

About 3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid

3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid (PubChem CID 167174259) has the molecular formula C43H37N3O6S and a molecular weight of 723.85 g/mol. Its IUPAC name is 3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
PubChem CID167174259
Molecular FormulaC43H37N3O6S
Molecular Weight723.85 g/mol
Exact Mass723.24
IUPAC Name3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4ccc(C#Cc5ccccc5)cc4)CC3)cc12
InChIInChI=1S/C43H37N3O6S/c1-31-37-30-36(22-23-40(37)52-41(31)43(48)49)53(50,51)46(25-24-33-12-6-3-7-13-33)39-15-9-8-14-38(39)44-26-28-45(29-27-44)42(47)35-20-18-34(19-21-35)17-16-32-10-4-2-5-11-32/h2-15,18-23,30H,24-29H2,1H3,(H,48,49)
InChIKeyQLXYHIHFVARZMA-UHFFFAOYSA-N
XLogP7.24
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.85
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174704
5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174541
2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide
CID 175638487
ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065101
3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide
CID 175795370
2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide
CID 167174729
ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065122
3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175493816
3-methyl-5-[2-phenylethyl-[4-(4-propoxycarbonylpiperazin-1-yl)phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174433
3-methyl-5-[[2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175361834
ethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 166065154
6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174615

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid (CID 167174259) is 3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4ccc(C#Cc5ccccc5)cc4)CC3)cc12.
What is the InChIKey of 3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is QLXYHIHFVARZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N3O6S/c1-31-37-30-36(22-23-40(37)52-41(31)43(48)49)53(50,51)46(25-24-33-12-6-3-7-13-33)39-15-9-8-14-38(39)44-26-28-45(29-27-44)42(47)35-20-18-34(19-21-35)17-16-32-10-4-2-5-11-32/h2-15,18-23,30H,24-29H2,1H3,(H,48,49).
What are the key properties of 3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid?
3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 723.85 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 167174259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).