2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate

C19H21FN2O4S — CID 16645445

IUPAC2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate
SMILESO=C(OCCN1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O4S/c20-17-8-6-16(7-9-17)19(23)26-15-14-21-10-12-22(13-11-21)27(24,25)18-4-2-1-3-5-18/h1-9H,10-15H2
InChIKeyAUCYCZMAPIBQMB-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.99
Rot. Bonds6

About 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate

2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate (PubChem CID 16645445) has the molecular formula C19H21FN2O4S and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate
PubChem CID16645445
Molecular FormulaC19H21FN2O4S
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate
SMILESO=C(OCCN1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O4S/c20-17-8-6-16(7-9-17)19(23)26-15-14-21-10-12-22(13-11-21)27(24,25)18-4-2-1-3-5-18/h1-9H,10-15H2
InChIKeyAUCYCZMAPIBQMB-UHFFFAOYSA-N
XLogP1.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate
CID 15943858
2-piperidin-1-ylethyl 4-fluorobenzoate
CID 755786
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate
CID 70415758
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759
N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-4-phenylbenzamide
CID 29196125
ethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate
CID 55989089
3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate
CID 50896865
1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 15997423
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-phenylbenzoate
CID 2520536

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate (CID 16645445) is 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate is O=C(OCCN1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate?
The InChIKey is AUCYCZMAPIBQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4S/c20-17-8-6-16(7-9-17)19(23)26-15-14-21-10-12-22(13-11-21)27(24,25)18-4-2-1-3-5-18/h1-9H,10-15H2.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate?
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate has a molecular weight of 392.45 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate is sourced from PubChem (CID 16645445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).