1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone

C13H19N3O3S — CID 104612778

IUPAC1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone
SMILESCC(=O)c1cc(N2CCN(S(C)(=O)=O)CC2)ccc1N
InChIInChI=1S/C13H19N3O3S/c1-10(17)12-9-11(3-4-13(12)14)15-5-7-16(8-6-15)20(2,18)19/h3-4,9H,5-8,14H2,1-2H3
InChIKeyXFSZUNNSHOVWHE-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.55
Rot. Bonds3

About 1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone

1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone (PubChem CID 104612778) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone
PubChem CID104612778
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone
SMILESCC(=O)c1cc(N2CCN(S(C)(=O)=O)CC2)ccc1N
InChIInChI=1S/C13H19N3O3S/c1-10(17)12-9-11(3-4-13(12)14)15-5-7-16(8-6-15)20(2,18)19/h3-4,9H,5-8,14H2,1-2H3
InChIKeyXFSZUNNSHOVWHE-UHFFFAOYSA-N
XLogP0.55
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-5-piperazin-1-ylphenyl)ethanone
CID 104612700
1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone
CID 104612490
1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone
CID 113433024
2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid
CID 60989507
4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione
CID 113433052
2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol
CID 89330647
6-(4-methylsulfonylpiperazin-1-yl)naphthalen-2-ol
CID 67206897
N'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide
CID 81273727
3-(4-methylsulfonylpiperazin-1-yl)phenol
CID 640050
1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
CID 14911026
4-fluoro-2-(4-methylsulfonylpiperazin-1-yl)aniline
CID 62992588
3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 115934949

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone (CID 104612778) is 1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone is CC(=O)c1cc(N2CCN(S(C)(=O)=O)CC2)ccc1N.
What is the InChIKey of 1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone?
The InChIKey is XFSZUNNSHOVWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-10(17)12-9-11(3-4-13(12)14)15-5-7-16(8-6-15)20(2,18)19/h3-4,9H,5-8,14H2,1-2H3.
What are the key properties of 1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone?
1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone has a molecular weight of 297.38 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone is sourced from PubChem (CID 104612778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).