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

C35H41N3O7S — CID 175493760

IUPAC3-methyl-5-[1-(4-methylphenyl)ethyl-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
SMILESCc1ccc(C(C)N(Cc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)S(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)cc1
InChIInChI=1S/C35H41N3O7S/c1-23-11-13-26(14-12-23)25(3)38(46(42,43)28-15-16-31-29(21-28)24(2)32(44-31)33(39)40)22-27-9-7-8-10-30(27)36-17-19-37(20-18-36)34(41)45-35(4,5)6/h7-16,21,25H,17-20,22H2,1-6H3,(H,39,40)
InChIKeyFBXSTQSRWKNIDQ-UHFFFAOYSA-N
MW647.79 g/mol
LogP6.76
Rot. Bonds8

About 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

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 (PubChem CID 175493760) has the molecular formula C35H41N3O7S and a molecular weight of 647.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-methyl-5-[1-(4-methylphenyl)ethyl-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
PubChem CID175493760
Molecular FormulaC35H41N3O7S
Molecular Weight647.79 g/mol
Exact Mass647.27
IUPAC Name3-methyl-5-[1-(4-methylphenyl)ethyl-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
SMILESCc1ccc(C(C)N(Cc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)S(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)cc1
InChIInChI=1S/C35H41N3O7S/c1-23-11-13-26(14-12-23)25(3)38(46(42,43)28-15-16-31-29(21-28)24(2)32(44-31)33(39)40)22-27-9-7-8-10-30(27)36-17-19-37(20-18-36)34(41)45-35(4,5)6/h7-16,21,25H,17-20,22H2,1-6H3,(H,39,40)
InChIKeyFBXSTQSRWKNIDQ-UHFFFAOYSA-N
XLogP6.76
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.79
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(furan-2-yl)ethyl-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 175493707
tert-butyl 4-[2-[[but-3-ynyl-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl]amino]methyl]phenyl]piperazine-1-carboxylate
CID 175493748
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
tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate
CID 175493743
3-methyl-5-[[2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175361834
5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174541
tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 95752677
3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174704
3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174309
3-methyl-5-[2-phenylethyl-[4-(4-propoxycarbonylpiperazin-1-yl)phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174433
tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 46513566
3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174259

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(C)N(Cc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)S(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)cc1.
What is the InChIKey of 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?
The InChIKey is FBXSTQSRWKNIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O7S/c1-23-11-13-26(14-12-23)25(3)38(46(42,43)28-15-16-31-29(21-28)24(2)32(44-31)33(39)40)22-27-9-7-8-10-30(27)36-17-19-37(20-18-36)34(41)45-35(4,5)6/h7-16,21,25H,17-20,22H2,1-6H3,(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 647.79 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175493760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).