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

C37H37N3O6S — CID 167174541

IUPAC5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1ccc(C)c(C(=O)N2CCN(c3ccccc3N(CCc3ccccc3)S(=O)(=O)c3ccc4oc(C(=O)O)c(C)c4c3)CC2)c1
InChIInChI=1S/C37H37N3O6S/c1-25-13-14-26(2)30(23-25)36(41)39-21-19-38(20-22-39)32-11-7-8-12-33(32)40(18-17-28-9-5-4-6-10-28)47(44,45)29-15-16-34-31(24-29)27(3)35(46-34)37(42)43/h4-16,23-24H,17-22H2,1-3H3,(H,42,43)
InChIKeyBNHLHAKPQHPAOK-UHFFFAOYSA-N
MW651.79 g/mol
LogP6.46
Rot. Bonds9

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

5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 167174541) has the molecular formula C37H37N3O6S and a molecular weight of 651.79 g/mol. Its IUPAC name is 5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID167174541
Molecular FormulaC37H37N3O6S
Molecular Weight651.79 g/mol
Exact Mass651.24
IUPAC Name5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1ccc(C)c(C(=O)N2CCN(c3ccccc3N(CCc3ccccc3)S(=O)(=O)c3ccc4oc(C(=O)O)c(C)c4c3)CC2)c1
InChIInChI=1S/C37H37N3O6S/c1-25-13-14-26(2)30(23-25)36(41)39-21-19-38(20-22-39)32-11-7-8-12-33(32)40(18-17-28-9-5-4-6-10-28)47(44,45)29-15-16-34-31(24-29)27(3)35(46-34)37(42)43/h4-16,23-24H,17-22H2,1-3H3,(H,42,43)
InChIKeyBNHLHAKPQHPAOK-UHFFFAOYSA-N
XLogP6.46
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.79
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174259
ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065101
2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide
CID 175638487
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-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide
CID 175795370
6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174615
5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174430
3-methyl-5-[[2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175361834

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (CID 167174541) is 5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is Cc1ccc(C)c(C(=O)N2CCN(c3ccccc3N(CCc3ccccc3)S(=O)(=O)c3ccc4oc(C(=O)O)c(C)c4c3)CC2)c1.
What is the InChIKey of 5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is BNHLHAKPQHPAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O6S/c1-25-13-14-26(2)30(23-25)36(41)39-21-19-38(20-22-39)32-11-7-8-12-33(32)40(18-17-28-9-5-4-6-10-28)47(44,45)29-15-16-34-31(24-29)27(3)35(46-34)37(42)43/h4-16,23-24H,17-22H2,1-3H3,(H,42,43).
What are the key properties of 5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 651.79 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 167174541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).