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

C32H35N3O7S — CID 167174433

IUPAC3-methyl-5-[2-phenylethyl-[4-(4-propoxycarbonylpiperazin-1-yl)phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
SMILESCCCOC(=O)N1CCN(c2ccc(N(CCc3ccccc3)S(=O)(=O)c3ccc4oc(C(=O)O)c(C)c4c3)cc2)CC1
InChIInChI=1S/C32H35N3O7S/c1-3-21-41-32(38)34-19-17-33(18-20-34)25-9-11-26(12-10-25)35(16-15-24-7-5-4-6-8-24)43(39,40)27-13-14-29-28(22-27)23(2)30(42-29)31(36)37/h4-14,22H,3,15-21H2,1-2H3,(H,36,37)
InChIKeyKHIVMEVAVGQFAP-UHFFFAOYSA-N
MW605.71 g/mol
LogP5.55
Rot. Bonds10

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

3-methyl-5-[2-phenylethyl-[4-(4-propoxycarbonylpiperazin-1-yl)phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid (PubChem CID 167174433) has the molecular formula C32H35N3O7S and a molecular weight of 605.71 g/mol. Its IUPAC name is 3-methyl-5-[2-phenylethyl-[4-(4-propoxycarbonylpiperazin-1-yl)phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[2-phenylethyl-[4-(4-propoxycarbonylpiperazin-1-yl)phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
PubChem CID167174433
Molecular FormulaC32H35N3O7S
Molecular Weight605.71 g/mol
Exact Mass605.22
IUPAC Name3-methyl-5-[2-phenylethyl-[4-(4-propoxycarbonylpiperazin-1-yl)phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
SMILESCCCOC(=O)N1CCN(c2ccc(N(CCc3ccccc3)S(=O)(=O)c3ccc4oc(C(=O)O)c(C)c4c3)cc2)CC1
InChIInChI=1S/C32H35N3O7S/c1-3-21-41-32(38)34-19-17-33(18-20-34)25-9-11-26(12-10-25)35(16-15-24-7-5-4-6-8-24)43(39,40)27-13-14-29-28(22-27)23(2)30(42-29)31(36)37/h4-14,22H,3,15-21H2,1-2H3,(H,36,37)
InChIKeyKHIVMEVAVGQFAP-UHFFFAOYSA-N
XLogP5.55
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175493816
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
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
ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065122
tert-butyl 4-[2-[[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)sulfonyl-(2-phenylethyl)amino]methyl]-4-fluorophenyl]piperazine-1-carboxylate
CID 175493743
5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174430
5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid
CID 127049190
5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 4286540
3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174309
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-phenylethyl-[4-(4-propoxycarbonylpiperazin-1-yl)phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[2-phenylethyl-[4-(4-propoxycarbonylpiperazin-1-yl)phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid (CID 167174433) is 3-methyl-5-[2-phenylethyl-[4-(4-propoxycarbonylpiperazin-1-yl)phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[2-phenylethyl-[4-(4-propoxycarbonylpiperazin-1-yl)phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[2-phenylethyl-[4-(4-propoxycarbonylpiperazin-1-yl)phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid is CCCOC(=O)N1CCN(c2ccc(N(CCc3ccccc3)S(=O)(=O)c3ccc4oc(C(=O)O)c(C)c4c3)cc2)CC1.
What is the InChIKey of 3-methyl-5-[2-phenylethyl-[4-(4-propoxycarbonylpiperazin-1-yl)phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is KHIVMEVAVGQFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O7S/c1-3-21-41-32(38)34-19-17-33(18-20-34)25-9-11-26(12-10-25)35(16-15-24-7-5-4-6-8-24)43(39,40)27-13-14-29-28(22-27)23(2)30(42-29)31(36)37/h4-14,22H,3,15-21H2,1-2H3,(H,36,37).
What are the key properties of 3-methyl-5-[2-phenylethyl-[4-(4-propoxycarbonylpiperazin-1-yl)phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid?
3-methyl-5-[2-phenylethyl-[4-(4-propoxycarbonylpiperazin-1-yl)phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 605.71 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-phenylethyl-[4-(4-propoxycarbonylpiperazin-1-yl)phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 167174433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).