1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanone

C13H18N2O3S — CID 567241

IUPAC1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C13H18N2O3S/c1-11(16)12-3-5-13(6-4-12)19(17,18)15-9-7-14(2)8-10-15/h3-6H,7-10H2,1-2H3
InChIKeyCPSMBILYGPIPPN-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.83
Rot. Bonds3

About 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanone

1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanone (PubChem CID 567241) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanone
PubChem CID567241
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C13H18N2O3S/c1-11(16)12-3-5-13(6-4-12)19(17,18)15-9-7-14(2)8-10-15/h3-6H,7-10H2,1-2H3
InChIKeyCPSMBILYGPIPPN-UHFFFAOYSA-N
XLogP0.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanone (CID 567241) is 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is CPSMBILYGPIPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-11(16)12-3-5-13(6-4-12)19(17,18)15-9-7-14(2)8-10-15/h3-6H,7-10H2,1-2H3.
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanone?
1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 282.37 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 567241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).