1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone

C13H19N3O4S — CID 61109396

IUPAC1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(S(=O)(=O)c2cccc(N)c2)CC1
InChIInChI=1S/C13H19N3O4S/c1-20-10-13(17)15-5-7-16(8-6-15)21(18,19)12-4-2-3-11(14)9-12/h2-4,9H,5-8,10,14H2,1H3
InChIKeyBDGLFUXYLXTBOA-UHFFFAOYSA-N
MW313.38 g/mol
LogP-0.25
Rot. Bonds4

About 1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone

1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone (PubChem CID 61109396) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone
PubChem CID61109396
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(S(=O)(=O)c2cccc(N)c2)CC1
InChIInChI=1S/C13H19N3O4S/c1-20-10-13(17)15-5-7-16(8-6-15)21(18,19)12-4-2-3-11(14)9-12/h2-4,9H,5-8,10,14H2,1H3
InChIKeyBDGLFUXYLXTBOA-UHFFFAOYSA-N
XLogP-0.25
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.25
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

2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
4-(3-aminophenyl)sulfonyl-N-ethylpiperazine-1-carboxamide
CID 61127355
methyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate
CID 61140997
1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone
CID 108569952
[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-cyclopropylmethanone
CID 61113905
3-(azetidin-1-ylsulfonyl)aniline
CID 130546539
3-(azepan-1-ylsulfonyl)aniline
CID 5004919
cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230370
1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 61110043
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 26559279
3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline
CID 61141113

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone (CID 61109396) is 1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(S(=O)(=O)c2cccc(N)c2)CC1.
What is the InChIKey of 1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone?
The InChIKey is BDGLFUXYLXTBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-20-10-13(17)15-5-7-16(8-6-15)21(18,19)12-4-2-3-11(14)9-12/h2-4,9H,5-8,10,14H2,1H3.
What are the key properties of 1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone?
1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone has a molecular weight of 313.38 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 61109396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).