[4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate

C27H30N2O5S — CID 145112938

IUPAC[4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CCC(=O)N2CCN(c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)CC2)cc1
InChIInChI=1S/C27H30N2O5S/c1-21-3-14-26(15-4-21)35(31,32)34-25-12-8-23(9-13-25)28-17-19-29(20-18-28)27(30)16-7-22-5-10-24(33-2)11-6-22/h3-6,8-15H,7,16-20H2,1-2H3
InChIKeyWMQWYMZYJNDHIX-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.05
Rot. Bonds8

About [4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate

[4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 145112938) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is [4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID145112938
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name[4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CCC(=O)N2CCN(c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)CC2)cc1
InChIInChI=1S/C27H30N2O5S/c1-21-3-14-26(15-4-21)35(31,32)34-25-12-8-23(9-13-25)28-17-19-29(20-18-28)27(30)16-7-22-5-10-24(33-2)11-6-22/h3-6,8-15H,7,16-20H2,1-2H3
InChIKeyWMQWYMZYJNDHIX-UHFFFAOYSA-N
XLogP4.05
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4101950
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 55918908
5-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297855
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 4229850
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883
3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113075310
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
5-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297793
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112996020
1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 110356972

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate (CID 145112938) is [4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate is COc1ccc(CCC(=O)N2CCN(c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)CC2)cc1.
What is the InChIKey of [4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is WMQWYMZYJNDHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-21-3-14-26(15-4-21)35(31,32)34-25-12-8-23(9-13-25)28-17-19-29(20-18-28)27(30)16-7-22-5-10-24(33-2)11-6-22/h3-6,8-15H,7,16-20H2,1-2H3.
What are the key properties of [4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate?
[4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 494.61 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 145112938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).