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

C16H16ClN3O6S — CID 52940465

IUPACN-[4-(4-chloropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCC(Cl)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H16ClN3O6S/c17-11-7-9-19(10-8-11)27(24,25)13-3-1-12(2-4-13)18-16(21)14-5-6-15(26-14)20(22)23/h1-6,11H,7-10H2,(H,18,21)
InChIKeyXKMLYHZJKCRLOI-UHFFFAOYSA-N
MW413.84 g/mol
LogP2.83
Rot. Bonds5

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

N-[4-(4-chloropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide (PubChem CID 52940465) has the molecular formula C16H16ClN3O6S and a molecular weight of 413.84 g/mol. Its IUPAC name is N-[4-(4-chloropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chloropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide
PubChem CID52940465
Molecular FormulaC16H16ClN3O6S
Molecular Weight413.84 g/mol
Exact Mass413.04
IUPAC NameN-[4-(4-chloropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCC(Cl)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H16ClN3O6S/c17-11-7-9-19(10-8-11)27(24,25)13-3-1-12(2-4-13)18-16(21)14-5-6-15(26-14)20(22)23/h1-6,11H,7-10H2,(H,18,21)
InChIKeyXKMLYHZJKCRLOI-UHFFFAOYSA-N
XLogP2.83
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-chloropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-(4-chloropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide (CID 52940465) is N-[4-(4-chloropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-(4-chloropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-(4-chloropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCC(Cl)CC2)cc1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[4-(4-chloropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is XKMLYHZJKCRLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O6S/c17-11-7-9-19(10-8-11)27(24,25)13-3-1-12(2-4-13)18-16(21)14-5-6-15(26-14)20(22)23/h1-6,11H,7-10H2,(H,18,21).
What are the key properties of N-[4-(4-chloropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide?
N-[4-(4-chloropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 413.84 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 52940465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).