(4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone

C22H28N2O4S — CID 9299390

IUPAC(4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-2-3-17-28-21-11-9-20(10-12-21)22(25)23-13-15-24(16-14-23)29(26,27)18-19-7-5-4-6-8-19/h4-12H,2-3,13-18H2,1H3
InChIKeySYYCDYUVHFQMOS-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.15
Rot. Bonds8

About (4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone

(4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone (PubChem CID 9299390) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone
PubChem CID9299390
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-2-3-17-28-21-11-9-20(10-12-21)22(25)23-13-15-24(16-14-23)29(26,27)18-19-7-5-4-6-8-19/h4-12H,2-3,13-18H2,1H3
InChIKeySYYCDYUVHFQMOS-UHFFFAOYSA-N
XLogP3.15
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.15
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

[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 9496030
(4-benzylsulfonylpiperazin-1-yl)-[4-(diethylamino)phenyl]methanone
CID 9153899
1-(4-benzylsulfonylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 9298890
(4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804828
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110805281
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9226953
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-4-butoxybenzamide
CID 46653980
(4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 33050314
4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide
CID 55809409
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-4-butoxybenzamide
CID 17388059
(4-methylphenyl)-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365452
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone (CID 9299390) is (4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone is CCCCOc1ccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone?
The InChIKey is SYYCDYUVHFQMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-2-3-17-28-21-11-9-20(10-12-21)22(25)23-13-15-24(16-14-23)29(26,27)18-19-7-5-4-6-8-19/h4-12H,2-3,13-18H2,1H3.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone?
(4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone has a molecular weight of 416.54 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone is sourced from PubChem (CID 9299390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).