1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one

C19H30N2O4S — CID 108569153

IUPAC1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one
SMILESCCCCS(=O)(=O)N1CCN(C(=O)CCCOc2ccccc2C)CC1
InChIInChI=1S/C19H30N2O4S/c1-3-4-16-26(23,24)21-13-11-20(12-14-21)19(22)10-7-15-25-18-9-6-5-8-17(18)2/h5-6,8-9H,3-4,7,10-16H2,1-2H3
InChIKeyGTZFXBXARNUJRX-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.43
Rot. Bonds9

About 1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one

1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one (PubChem CID 108569153) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one
PubChem CID108569153
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Name1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one
SMILESCCCCS(=O)(=O)N1CCN(C(=O)CCCOc2ccccc2C)CC1
InChIInChI=1S/C19H30N2O4S/c1-3-4-16-26(23,24)21-13-11-20(12-14-21)19(22)10-7-15-25-18-9-6-5-8-17(18)2/h5-6,8-9H,3-4,7,10-16H2,1-2H3
InChIKeyGTZFXBXARNUJRX-UHFFFAOYSA-N
XLogP2.43
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one
CID 108568996
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
1-(4-butylsulfonylpiperazin-1-yl)-2-(2-ethylphenoxy)ethanone
CID 108569920
1-(4-butylsulfonylpiperazin-1-yl)-2-(2-chlorophenoxy)ethanone
CID 110366193
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 127115943
1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
CID 110364897
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547093
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108569163
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9496035
3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
CID 4795383
1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one
CID 110411424

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one?
The IUPAC name of 1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one (CID 108569153) is 1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one?
The canonical SMILES for 1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one is CCCCS(=O)(=O)N1CCN(C(=O)CCCOc2ccccc2C)CC1.
What is the InChIKey of 1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one?
The InChIKey is GTZFXBXARNUJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-3-4-16-26(23,24)21-13-11-20(12-14-21)19(22)10-7-15-25-18-9-6-5-8-17(18)2/h5-6,8-9H,3-4,7,10-16H2,1-2H3.
What are the key properties of 1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one?
1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one has a molecular weight of 382.53 g/mol, XLogP of 2.43, 9 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)-4-(2-methylphenoxy)butan-1-one is sourced from PubChem (CID 108569153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).