methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoyl]furan-2-carboxylate

C18H23N3O5S — CID 2738609

IUPACmethyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)o1
InChIInChI=1S/C18H23N3O5S/c1-20-9-11-21(12-10-20)15-5-3-14(4-6-15)13-19-27(23,24)17-8-7-16(26-17)18(22)25-2/h3-8,19H,9-13H2,1-2H3
InChIKeyIWPJCCKWMAXUGZ-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.30
Rot. Bonds6

About methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoyl]furan-2-carboxylate

methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoyl]furan-2-carboxylate (PubChem CID 2738609) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoyl]furan-2-carboxylate
PubChem CID2738609
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Namemethyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)o1
InChIInChI=1S/C18H23N3O5S/c1-20-9-11-21(12-10-20)15-5-3-14(4-6-15)13-19-27(23,24)17-8-7-16(26-17)18(22)25-2/h3-8,19H,9-13H2,1-2H3
InChIKeyIWPJCCKWMAXUGZ-UHFFFAOYSA-N
XLogP1.30
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoyl]furan-2-carboxylate (CID 2738609) is methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoyl]furan-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)o1.
What is the InChIKey of methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoyl]furan-2-carboxylate?
The InChIKey is IWPJCCKWMAXUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-20-9-11-21(12-10-20)15-5-3-14(4-6-15)13-19-27(23,24)17-8-7-16(26-17)18(22)25-2/h3-8,19H,9-13H2,1-2H3.
What are the key properties of methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoyl]furan-2-carboxylate?
methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoyl]furan-2-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoyl]furan-2-carboxylate is sourced from PubChem (CID 2738609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).