1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one

C18H27FN2O3S — CID 110352245

IUPAC1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one
SMILESCCCCS(=O)(=O)N1CCN(C(=O)C(C)Cc2ccccc2F)CC1
InChIInChI=1S/C18H27FN2O3S/c1-3-4-13-25(23,24)21-11-9-20(10-12-21)18(22)15(2)14-16-7-5-6-8-17(16)19/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeyIONAIFJCZBBVPY-UHFFFAOYSA-N
MW370.49 g/mol
LogP2.28
Rot. Bonds7

About 1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one

1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one (PubChem CID 110352245) has the molecular formula C18H27FN2O3S and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one
PubChem CID110352245
Molecular FormulaC18H27FN2O3S
Molecular Weight370.49 g/mol
Exact Mass370.17
IUPAC Name1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one
SMILESCCCCS(=O)(=O)N1CCN(C(=O)C(C)Cc2ccccc2F)CC1
InChIInChI=1S/C18H27FN2O3S/c1-3-4-13-25(23,24)21-11-9-20(10-12-21)18(22)15(2)14-16-7-5-6-8-17(16)19/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeyIONAIFJCZBBVPY-UHFFFAOYSA-N
XLogP2.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 110352236
1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one
CID 110346479
(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone
CID 110798349
1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
CID 110364897
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylpropan-1-one
CID 110352215
3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110617982
benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 110352237
1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 119418204
1-[3-(2-fluorophenyl)-2-methylpropanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168537
1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one
CID 108568862
3-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110298802
3-(2-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 71857988

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one?
The IUPAC name of 1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one (CID 110352245) is 1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one is CCCCS(=O)(=O)N1CCN(C(=O)C(C)Cc2ccccc2F)CC1.
What is the InChIKey of 1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one?
The InChIKey is IONAIFJCZBBVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3S/c1-3-4-13-25(23,24)21-11-9-20(10-12-21)18(22)15(2)14-16-7-5-6-8-17(16)19/h5-8,15H,3-4,9-14H2,1-2H3.
What are the key properties of 1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one?
1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one has a molecular weight of 370.49 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 110352245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).