1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one

C22H28N2O4S — CID 43875713

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
SMILESCC(Oc1ccccc1C(C)C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H28N2O4S/c1-17(2)20-11-7-8-12-21(20)28-18(3)22(25)23-13-15-24(16-14-23)29(26,27)19-9-5-4-6-10-19/h4-12,17-18H,13-16H2,1-3H3
InChIKeyAXOKEOMFYFXBPL-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.11
Rot. Bonds6

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one (PubChem CID 43875713) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
PubChem CID43875713
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
SMILESCC(Oc1ccccc1C(C)C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H28N2O4S/c1-17(2)20-11-7-8-12-21(20)28-18(3)22(25)23-13-15-24(16-14-23)29(26,27)19-9-5-4-6-10-19/h4-12,17-18H,13-16H2,1-3H3
InChIKeyAXOKEOMFYFXBPL-UHFFFAOYSA-N
XLogP3.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one with MolForge

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Related Compounds

(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 28568311
(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92672374
2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one
CID 108535800
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 26201301
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one
CID 26542842
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 51545756
(2S)-1-(4-ethylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 27212390
(2R)-1-(4-benzylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92679201
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
(2R)-2-(2-propan-2-ylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 42562907
(2S)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 8924304
1-[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]piperidine-4-carboxamide
CID 39730033

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one (CID 43875713) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one is CC(Oc1ccccc1C(C)C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one?
The InChIKey is AXOKEOMFYFXBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17(2)20-11-7-8-12-21(20)28-18(3)22(25)23-13-15-24(16-14-23)29(26,27)19-9-5-4-6-10-19/h4-12,17-18H,13-16H2,1-3H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one has a molecular weight of 416.54 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 43875713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).