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

C36H35N3O6S — CID 167174704

IUPAC3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
SMILESCc1ccccc1C(=O)N1CCN(c2ccccc2N(CCc2ccccc2)S(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)CC1
InChIInChI=1S/C36H35N3O6S/c1-25-10-6-7-13-29(25)35(40)38-22-20-37(21-23-38)31-14-8-9-15-32(31)39(19-18-27-11-4-3-5-12-27)46(43,44)28-16-17-33-30(24-28)26(2)34(45-33)36(41)42/h3-17,24H,18-23H2,1-2H3,(H,41,42)
InChIKeyOCBAITXRUWYBFD-UHFFFAOYSA-N
MW637.76 g/mol
LogP6.15
Rot. Bonds9

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

3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid (PubChem CID 167174704) has the molecular formula C36H35N3O6S and a molecular weight of 637.76 g/mol. Its IUPAC name is 3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
PubChem CID167174704
Molecular FormulaC36H35N3O6S
Molecular Weight637.76 g/mol
Exact Mass637.22
IUPAC Name3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
SMILESCc1ccccc1C(=O)N1CCN(c2ccccc2N(CCc2ccccc2)S(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)CC1
InChIInChI=1S/C36H35N3O6S/c1-25-10-6-7-13-29(25)35(40)38-22-20-37(21-23-38)31-14-8-9-15-32(31)39(19-18-27-11-4-3-5-12-27)46(43,44)28-16-17-33-30(24-28)26(2)34(45-33)36(41)42/h3-17,24H,18-23H2,1-2H3,(H,41,42)
InChIKeyOCBAITXRUWYBFD-UHFFFAOYSA-N
XLogP6.15
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065101
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
5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174430
6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174615
3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide
CID 175795370
5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid
CID 167174265
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid (CID 167174704) is 3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid is Cc1ccccc1C(=O)N1CCN(c2ccccc2N(CCc2ccccc2)S(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)CC1.
What is the InChIKey of 3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is OCBAITXRUWYBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O6S/c1-25-10-6-7-13-29(25)35(40)38-22-20-37(21-23-38)31-14-8-9-15-32(31)39(19-18-27-11-4-3-5-12-27)46(43,44)28-16-17-33-30(24-28)26(2)34(45-33)36(41)42/h3-17,24H,18-23H2,1-2H3,(H,41,42).
What are the key properties of 3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?
3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 637.76 g/mol, XLogP of 6.15, 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-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 167174704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).