1-[4-[4-(2-benzylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone

C26H26N2O4S — CID 16548266

IUPAC1-[4-[4-(2-benzylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H26N2O4S/c1-20(29)22-11-13-24(14-12-22)33(31,32)28-17-15-27(16-18-28)26(30)25-10-6-5-9-23(25)19-21-7-3-2-4-8-21/h2-14H,15-19H2,1H3
InChIKeyXMCRQQHNOADXDT-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.63
Rot. Bonds6

About 1-[4-[4-(2-benzylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-(2-benzylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 16548266) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is 1-[4-[4-(2-benzylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-benzylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID16548266
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name1-[4-[4-(2-benzylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H26N2O4S/c1-20(29)22-11-13-24(14-12-22)33(31,32)28-17-15-27(16-18-28)26(30)25-10-6-5-9-23(25)19-21-7-3-2-4-8-21/h2-14H,15-19H2,1H3
InChIKeyXMCRQQHNOADXDT-UHFFFAOYSA-N
XLogP3.63
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-benzylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-(2-benzylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone (CID 16548266) is 1-[4-[4-(2-benzylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2-benzylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2-benzylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(2-benzylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is XMCRQQHNOADXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-20(29)22-11-13-24(14-12-22)33(31,32)28-17-15-27(16-18-28)26(30)25-10-6-5-9-23(25)19-21-7-3-2-4-8-21/h2-14H,15-19H2,1H3.
What are the key properties of 1-[4-[4-(2-benzylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-(2-benzylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 462.57 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-benzylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 16548266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).