2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one

C14H20N2O3S — CID 82164843

IUPAC2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one
SMILESCC(C)C(=O)c1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIInChI=1S/C14H20N2O3S/c1-11(2)14(17)12-3-5-13(6-4-12)20(18,19)16-9-7-15-8-10-16/h3-6,11,15H,7-10H2,1-2H3
InChIKeyPDAGCHRNTOSTLF-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.12
Rot. Bonds4

About 2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one

2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one (PubChem CID 82164843) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one
PubChem CID82164843
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one
SMILESCC(C)C(=O)c1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIInChI=1S/C14H20N2O3S/c1-11(2)14(17)12-3-5-13(6-4-12)20(18,19)16-9-7-15-8-10-16/h3-6,11,15H,7-10H2,1-2H3
InChIKeyPDAGCHRNTOSTLF-UHFFFAOYSA-N
XLogP1.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-piperazin-1-ylsulfonylphenyl)ethanone
CID 2125328
4-piperazin-1-ylsulfonylbenzamide
CID 7131265
cyclopropyl-(4-piperazin-1-ylsulfonylphenyl)methanone
CID 82165047
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
1-[4-(3-methylbutyl)phenyl]sulfonylpiperazine
CID 119961769
1-[4-(2-methylpropoxy)phenyl]sulfonylpiperazine
CID 43362237
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride
CID 119963161
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
(2R)-2-piperazin-1-yl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 172616564
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553685
N-methyl-4-piperazin-1-ylsulfonyl-N-(1H-pyrazol-5-ylmethyl)benzamide;hydrochloride
CID 154897636

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one?
The IUPAC name of 2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one (CID 82164843) is 2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one?
The canonical SMILES for 2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one is CC(C)C(=O)c1ccc(S(=O)(=O)N2CCNCC2)cc1.
What is the InChIKey of 2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one?
The InChIKey is PDAGCHRNTOSTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-11(2)14(17)12-3-5-13(6-4-12)20(18,19)16-9-7-15-8-10-16/h3-6,11,15H,7-10H2,1-2H3.
What are the key properties of 2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one?
2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one has a molecular weight of 296.39 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 82164843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).