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

C19H30N2O4S — CID 108568996

IUPAC1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one
SMILESCCCCS(=O)(=O)N1CCN(C(=O)CCCOc2ccc(C)cc2)CC1
InChIInChI=1S/C19H30N2O4S/c1-3-4-16-26(23,24)21-13-11-20(12-14-21)19(22)6-5-15-25-18-9-7-17(2)8-10-18/h7-10H,3-6,11-16H2,1-2H3
InChIKeyAOLGUMNXFRDHCN-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.43
Rot. Bonds9

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

1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one (PubChem CID 108568996) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one
PubChem CID108568996
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Name1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one
SMILESCCCCS(=O)(=O)N1CCN(C(=O)CCCOc2ccc(C)cc2)CC1
InChIInChI=1S/C19H30N2O4S/c1-3-4-16-26(23,24)21-13-11-20(12-14-21)19(22)6-5-15-25-18-9-7-17(2)8-10-18/h7-10H,3-6,11-16H2,1-2H3
InChIKeyAOLGUMNXFRDHCN-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-(2-methylphenoxy)butan-1-one
CID 108569153
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one
CID 110810028
4-(4-methylphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39257144
2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one
CID 108536117
2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569006
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 110798776
1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 110805013
1-(4-benzylsulfonylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 9298890
3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 108544354
1-(4-butylsulfonylpiperazin-1-yl)propan-1-one
CID 110817146
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 8924595

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one?
The IUPAC name of 1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one (CID 108568996) is 1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one?
The canonical SMILES for 1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one is CCCCS(=O)(=O)N1CCN(C(=O)CCCOc2ccc(C)cc2)CC1.
What is the InChIKey of 1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one?
The InChIKey is AOLGUMNXFRDHCN-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)6-5-15-25-18-9-7-17(2)8-10-18/h7-10H,3-6,11-16H2,1-2H3.
What are the key properties of 1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one?
1-(4-butylsulfonylpiperazin-1-yl)-4-(4-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-(4-methylphenoxy)butan-1-one is sourced from PubChem (CID 108568996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).