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

C18H21N3O6S — CID 51035286

IUPACN-[4-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide
SMILESCC1(C)CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIInChI=1S/C18H21N3O6S/c1-18(2)9-11-20(12-10-18)28(25,26)14-5-3-13(4-6-14)19-17(22)15-7-8-16(27-15)21(23)24/h3-8H,9-12H2,1-2H3,(H,19,22)
InChIKeyYIVPYLUGTBZUBI-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.25
Rot. Bonds5

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

N-[4-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide (PubChem CID 51035286) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[4-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide
PubChem CID51035286
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC NameN-[4-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide
SMILESCC1(C)CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIInChI=1S/C18H21N3O6S/c1-18(2)9-11-20(12-10-18)28(25,26)14-5-3-13(4-6-14)19-17(22)15-7-8-16(27-15)21(23)24/h3-8H,9-12H2,1-2H3,(H,19,22)
InChIKeyYIVPYLUGTBZUBI-UHFFFAOYSA-N
XLogP3.25
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.25
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide (CID 51035286) is N-[4-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide is CC1(C)CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1.
What is the InChIKey of N-[4-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is YIVPYLUGTBZUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-18(2)9-11-20(12-10-18)28(25,26)14-5-3-13(4-6-14)19-17(22)15-7-8-16(27-15)21(23)24/h3-8H,9-12H2,1-2H3,(H,19,22).
What are the key properties of N-[4-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide?
N-[4-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 51035286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).