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

C16H17N3O7S — CID 51035287

IUPACN-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H17N3O7S/c20-12-7-9-18(10-8-12)27(24,25)13-3-1-11(2-4-13)17-16(21)14-5-6-15(26-14)19(22)23/h1-6,12,20H,7-10H2,(H,17,21)
InChIKeyPRIJOKHGSBQXSX-UHFFFAOYSA-N
MW395.39 g/mol
LogP1.59
Rot. Bonds5

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

N-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide (PubChem CID 51035287) has the molecular formula C16H17N3O7S and a molecular weight of 395.39 g/mol. Its IUPAC name is N-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide
PubChem CID51035287
Molecular FormulaC16H17N3O7S
Molecular Weight395.39 g/mol
Exact Mass395.08
IUPAC NameN-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H17N3O7S/c20-12-7-9-18(10-8-12)27(24,25)13-3-1-11(2-4-13)17-16(21)14-5-6-15(26-14)19(22)23/h1-6,12,20H,7-10H2,(H,17,21)
InChIKeyPRIJOKHGSBQXSX-UHFFFAOYSA-N
XLogP1.59
TPSA142.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide (CID 51035287) is N-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is PRIJOKHGSBQXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7S/c20-12-7-9-18(10-8-12)27(24,25)13-3-1-11(2-4-13)17-16(21)14-5-6-15(26-14)19(22)23/h1-6,12,20H,7-10H2,(H,17,21).
What are the key properties of N-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide?
N-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 51035287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).