1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one

C23H30N2O4S — CID 18280286

IUPAC1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
SMILESCc1cccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C23H30N2O4S/c1-18-6-4-7-21(16-18)29-15-5-8-23(26)24-11-13-25(14-12-24)30(27,28)22-17-19(2)9-10-20(22)3/h4,6-7,9-10,16-17H,5,8,11-15H2,1-3H3
InChIKeyAEIQCNVMKGAAFH-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.30
Rot. Bonds7

About 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one (PubChem CID 18280286) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
PubChem CID18280286
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
SMILESCc1cccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C23H30N2O4S/c1-18-6-4-7-21(16-18)29-15-5-8-23(26)24-11-13-25(14-12-24)30(27,28)22-17-19(2)9-10-20(22)3/h4,6-7,9-10,16-17H,5,8,11-15H2,1-3H3
InChIKeyAEIQCNVMKGAAFH-UHFFFAOYSA-N
XLogP3.30
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.30
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-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 16552672
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one
CID 108569120
2,5-dimethyl-N-[1-(4-phenoxybutanoyl)piperidin-4-yl]benzenesulfonamide
CID 108565409
1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one
CID 62046956
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 112791503
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748
3-cyclopentyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7979894
1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one
CID 9298614
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
CID 24634807
2-[1-[4-(3-methylphenoxy)butanoyl]piperidin-4-yl]acetamide
CID 56813577

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one (CID 18280286) is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one is Cc1cccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one?
The InChIKey is AEIQCNVMKGAAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-18-6-4-7-21(16-18)29-15-5-8-23(26)24-11-13-25(14-12-24)30(27,28)22-17-19(2)9-10-20(22)3/h4,6-7,9-10,16-17H,5,8,11-15H2,1-3H3.
What are the key properties of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one?
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one has a molecular weight of 430.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one is sourced from PubChem (CID 18280286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).