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

C28H27N3O6S — CID 175361834

IUPAC3-methyl-5-[[2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCN(c3ccccc3NS(=O)(=O)c3ccc4oc(C(=O)O)c(C)c4c3)CC2)cc1
InChIInChI=1S/C28H27N3O6S/c1-18-7-9-20(10-8-18)27(32)31-15-13-30(14-16-31)24-6-4-3-5-23(24)29-38(35,36)21-11-12-25-22(17-21)19(2)26(37-25)28(33)34/h3-12,17,29H,13-16H2,1-2H3,(H,33,34)
InChIKeyBLMOPUVYUJRAKS-UHFFFAOYSA-N
MW533.61 g/mol
LogP4.51
Rot. Bonds6

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

3-methyl-5-[[2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid (PubChem CID 175361834) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is 3-methyl-5-[[2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
PubChem CID175361834
Molecular FormulaC28H27N3O6S
Molecular Weight533.61 g/mol
Exact Mass533.16
IUPAC Name3-methyl-5-[[2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCN(c3ccccc3NS(=O)(=O)c3ccc4oc(C(=O)O)c(C)c4c3)CC2)cc1
InChIInChI=1S/C28H27N3O6S/c1-18-7-9-20(10-8-18)27(32)31-15-13-30(14-16-31)24-6-4-3-5-23(24)29-38(35,36)21-11-12-25-22(17-21)19(2)26(37-25)28(33)34/h3-12,17,29H,13-16H2,1-2H3,(H,33,34)
InChIKeyBLMOPUVYUJRAKS-UHFFFAOYSA-N
XLogP4.51
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 169371936
3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174259
5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174541
4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one
CID 44561935
3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174704
N-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 43009101
N-[2-chloro-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 30395425
(4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 5091000
3-methyl-5-[1-(4-methylphenyl)ethyl-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175493760
4-methyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-3-yl]benzenesulfonamide
CID 16579759
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 986583
3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175978275

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid (CID 175361834) is 3-methyl-5-[[2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid is Cc1ccc(C(=O)N2CCN(c3ccccc3NS(=O)(=O)c3ccc4oc(C(=O)O)c(C)c4c3)CC2)cc1.
What is the InChIKey of 3-methyl-5-[[2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is BLMOPUVYUJRAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-18-7-9-20(10-8-18)27(32)31-15-13-30(14-16-31)24-6-4-3-5-23(24)29-38(35,36)21-11-12-25-22(17-21)19(2)26(37-25)28(33)34/h3-12,17,29H,13-16H2,1-2H3,(H,33,34).
What are the key properties of 3-methyl-5-[[2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid?
3-methyl-5-[[2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 533.61 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 175361834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).