N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide

C17H19N3O6S — CID 17146663

IUPACN-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIInChI=1S/C17H19N3O6S/c1-12-8-10-19(11-9-12)27(24,25)14-4-2-13(3-5-14)18-17(21)15-6-7-16(26-15)20(22)23/h2-7,12H,8-11H2,1H3,(H,18,21)
InChIKeyIAFISENFAVDZTC-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.86
Rot. Bonds5

About N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide

N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide (PubChem CID 17146663) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide
PubChem CID17146663
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC NameN-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIInChI=1S/C17H19N3O6S/c1-12-8-10-19(11-9-12)27(24,25)14-4-2-13(3-5-14)18-17(21)15-6-7-16(26-15)20(22)23/h2-7,12H,8-11H2,1H3,(H,18,21)
InChIKeyIAFISENFAVDZTC-UHFFFAOYSA-N
XLogP2.86
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide 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 N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide (CID 17146663) is N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide is CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is IAFISENFAVDZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-12-8-10-19(11-9-12)27(24,25)14-4-2-13(3-5-14)18-17(21)15-6-7-16(26-15)20(22)23/h2-7,12H,8-11H2,1H3,(H,18,21).
What are the key properties of N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide?
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 17146663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).