[3-(furan-2-carbonylamino)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate

C25H26N2O6S — CID 1330685

IUPAC[3-(furan-2-carbonylamino)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C25H26N2O6S/c1-17-10-12-27(13-11-17)34(30,31)23-15-19(9-8-18(23)2)25(29)33-21-6-3-5-20(16-21)26-24(28)22-7-4-14-32-22/h3-9,14-17H,10-13H2,1-2H3,(H,26,28)
InChIKeyCHYHOWOJUIDBNM-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.48
Rot. Bonds6

About [3-(furan-2-carbonylamino)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate

[3-(furan-2-carbonylamino)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 1330685) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is [3-(furan-2-carbonylamino)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[3-(furan-2-carbonylamino)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID1330685
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Name[3-(furan-2-carbonylamino)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C25H26N2O6S/c1-17-10-12-27(13-11-17)34(30,31)23-15-19(9-8-18(23)2)25(29)33-21-6-3-5-20(16-21)26-24(28)22-7-4-14-32-22/h3-9,14-17H,10-13H2,1-2H3,(H,26,28)
InChIKeyCHYHOWOJUIDBNM-UHFFFAOYSA-N
XLogP4.48
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(furan-2-carbonylamino)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-carbonylamino)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [3-(furan-2-carbonylamino)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 1330685) is [3-(furan-2-carbonylamino)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [3-(furan-2-carbonylamino)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [3-(furan-2-carbonylamino)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate is Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of [3-(furan-2-carbonylamino)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is CHYHOWOJUIDBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-17-10-12-27(13-11-17)34(30,31)23-15-19(9-8-18(23)2)25(29)33-21-6-3-5-20(16-21)26-24(28)22-7-4-14-32-22/h3-9,14-17H,10-13H2,1-2H3,(H,26,28).
What are the key properties of [3-(furan-2-carbonylamino)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
[3-(furan-2-carbonylamino)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 482.56 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-carbonylamino)phenyl] 4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 1330685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).