1-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]sulfonylphenyl]ethanone

C23H24N2O3S — CID 9337940

IUPAC1-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C23H24N2O3S/c1-18(26)19-9-11-22(12-10-19)29(27,28)25-15-13-24(14-16-25)17-21-7-4-6-20-5-2-3-8-23(20)21/h2-12H,13-17H2,1H3
InChIKeyFCYRMBSXDAPWTE-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.55
Rot. Bonds5

About 1-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 9337940) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID9337940
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name1-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C23H24N2O3S/c1-18(26)19-9-11-22(12-10-19)29(27,28)25-15-13-24(14-16-25)17-21-7-4-6-20-5-2-3-8-23(20)21/h2-12H,13-17H2,1H3
InChIKeyFCYRMBSXDAPWTE-UHFFFAOYSA-N
XLogP3.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]sulfonylphenyl]ethanone (CID 9337940) is 1-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cccc4ccccc34)CC2)cc1.
What is the InChIKey of 1-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is FCYRMBSXDAPWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-18(26)19-9-11-22(12-10-19)29(27,28)25-15-13-24(14-16-25)17-21-7-4-6-20-5-2-3-8-23(20)21/h2-12H,13-17H2,1H3.
What are the key properties of 1-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 408.52 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 9337940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).