1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C13H19N3O3S — CID 43452392

IUPAC1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2c(C)cccc2N)CC1
InChIInChI=1S/C13H19N3O3S/c1-10-4-3-5-12(14)13(10)20(18,19)16-8-6-15(7-9-16)11(2)17/h3-5H,6-9,14H2,1-2H3
InChIKeyJREFGKIBJBRNJB-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.43
Rot. Bonds2

About 1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone

1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 43452392) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID43452392
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2c(C)cccc2N)CC1
InChIInChI=1S/C13H19N3O3S/c1-10-4-3-5-12(14)13(10)20(18,19)16-8-6-15(7-9-16)11(2)17/h3-5H,6-9,14H2,1-2H3
InChIKeyJREFGKIBJBRNJB-UHFFFAOYSA-N
XLogP0.43
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline
CID 115558739
(3R)-1-(2-amino-6-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212018
2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline
CID 63604384
3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407696
2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-methylaniline
CID 63971698
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline
CID 43452422
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-methylaniline
CID 82746459
1-[4-(4-amino-2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 60984608
methyl 4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 115533480
[1-(2-amino-6-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 43590106
3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166006
1-(2-amino-6-methylphenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63168134

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 43452392) is 1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone is CC(=O)N1CCN(S(=O)(=O)c2c(C)cccc2N)CC1.
What is the InChIKey of 1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is JREFGKIBJBRNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-10-4-3-5-12(14)13(10)20(18,19)16-8-6-15(7-9-16)11(2)17/h3-5H,6-9,14H2,1-2H3.
What are the key properties of 1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 297.38 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 43452392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).