[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate

C25H25FN2O4S — CID 26590795

IUPAC[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)c1
InChIInChI=1S/C25H25FN2O4S/c1-18-7-8-19(2)24(17-18)33(30,31)32-21-11-9-20(10-12-21)25(29)28-15-13-27(14-16-28)23-6-4-3-5-22(23)26/h3-12,17H,13-16H2,1-2H3
InChIKeyHUJRPAANYPPGJS-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.17
Rot. Bonds5

About [4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate

[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 26590795) has the molecular formula C25H25FN2O4S and a molecular weight of 468.55 g/mol. Its IUPAC name is [4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID26590795
Molecular FormulaC25H25FN2O4S
Molecular Weight468.55 g/mol
Exact Mass468.15
IUPAC Name[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)c1
InChIInChI=1S/C25H25FN2O4S/c1-18-7-8-19(2)24(17-18)33(30,31)32-21-11-9-20(10-12-21)25(29)28-15-13-27(14-16-28)23-6-4-3-5-22(23)26/h3-12,17H,13-16H2,1-2H3
InChIKeyHUJRPAANYPPGJS-UHFFFAOYSA-N
XLogP4.17
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 925290
N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 2336116
[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] acetate
CID 798609
(4-tert-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 783844
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide
CID 100781113
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
[4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 7924612
[4-(2-fluorophenyl)piperazin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone
CID 2995080
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 808454
[4-(2-fluorophenyl)piperazin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone
CID 6472277
N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-N-methylmethanesulfonamide
CID 50946547
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate (CID 26590795) is [4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate is Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)c1.
What is the InChIKey of [4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is HUJRPAANYPPGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4S/c1-18-7-8-19(2)24(17-18)33(30,31)32-21-11-9-20(10-12-21)25(29)28-15-13-27(14-16-28)23-6-4-3-5-22(23)26/h3-12,17H,13-16H2,1-2H3.
What are the key properties of [4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate?
[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 468.55 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 26590795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).