N-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide

C22H21FN2O4S — CID 25044666

IUPACN-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
SMILESO=C1C(N2CCCCC2)=C(S(=O)(=O)NCc2ccc(F)cc2)C(=O)c2ccccc21
InChIInChI=1S/C22H21FN2O4S/c23-16-10-8-15(9-11-16)14-24-30(28,29)22-19(25-12-4-1-5-13-25)20(26)17-6-2-3-7-18(17)21(22)27/h2-3,6-11,24H,1,4-5,12-14H2
InChIKeyCAJXWHUDMSEFJQ-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.02
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide

N-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide (PubChem CID 25044666) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
PubChem CID25044666
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC NameN-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
SMILESO=C1C(N2CCCCC2)=C(S(=O)(=O)NCc2ccc(F)cc2)C(=O)c2ccccc21
InChIInChI=1S/C22H21FN2O4S/c23-16-10-8-15(9-11-16)14-24-30(28,29)22-19(25-12-4-1-5-13-25)20(26)17-6-2-3-7-18(17)21(22)27/h2-3,6-11,24H,1,4-5,12-14H2
InChIKeyCAJXWHUDMSEFJQ-UHFFFAOYSA-N
XLogP3.02
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide (CID 25044666) is N-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide is O=C1C(N2CCCCC2)=C(S(=O)(=O)NCc2ccc(F)cc2)C(=O)c2ccccc21.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide?
The InChIKey is CAJXWHUDMSEFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c23-16-10-8-15(9-11-16)14-24-30(28,29)22-19(25-12-4-1-5-13-25)20(26)17-6-2-3-7-18(17)21(22)27/h2-3,6-11,24H,1,4-5,12-14H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide?
N-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide has a molecular weight of 428.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide is sourced from PubChem (CID 25044666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).