1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one

C17H25ClN2O4S — CID 108568862

IUPAC1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one
SMILESCCCCS(=O)(=O)N1CCN(C(=O)C(C)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H25ClN2O4S/c1-3-4-13-25(22,23)20-11-9-19(10-12-20)17(21)14(2)24-16-7-5-15(18)6-8-16/h5-8,14H,3-4,9-13H2,1-2H3
InChIKeyCNUWBAPNCLVQKT-UHFFFAOYSA-N
MW388.92 g/mol
LogP2.38
Rot. Bonds7

About 1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one

1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one (PubChem CID 108568862) has the molecular formula C17H25ClN2O4S and a molecular weight of 388.92 g/mol. Its IUPAC name is 1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one
PubChem CID108568862
Molecular FormulaC17H25ClN2O4S
Molecular Weight388.92 g/mol
Exact Mass388.12
IUPAC Name1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one
SMILESCCCCS(=O)(=O)N1CCN(C(=O)C(C)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H25ClN2O4S/c1-3-4-13-25(22,23)20-11-9-19(10-12-20)17(21)14(2)24-16-7-5-15(18)6-8-16/h5-8,14H,3-4,9-13H2,1-2H3
InChIKeyCNUWBAPNCLVQKT-UHFFFAOYSA-N
XLogP2.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]butane-1-sulfonamide
CID 108565183
(2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2664094
2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55344253
(4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate
CID 6473305
tert-butyl 4-[2-(4-chlorophenoxy)propanoyl]piperazine-1-carboxylate
CID 42930469
2-(4-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535954
1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one
CID 110346479
2-(4-hydroxyphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 108568120
1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 55887149
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534102
1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108535916
1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one
CID 110352245

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one?
The IUPAC name of 1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one (CID 108568862) is 1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one.
What is the SMILES notation for 1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one?
The canonical SMILES for 1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one is CCCCS(=O)(=O)N1CCN(C(=O)C(C)Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one?
The InChIKey is CNUWBAPNCLVQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O4S/c1-3-4-13-25(22,23)20-11-9-19(10-12-20)17(21)14(2)24-16-7-5-15(18)6-8-16/h5-8,14H,3-4,9-13H2,1-2H3.
What are the key properties of 1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one?
1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one has a molecular weight of 388.92 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one is sourced from PubChem (CID 108568862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).