propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate

C20H22ClFN2O4S — CID 27000034

IUPACpropyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H22ClFN2O4S/c1-2-13-28-20(25)15-3-8-18(21)19(14-15)29(26,27)24-11-9-23(10-12-24)17-6-4-16(22)5-7-17/h3-8,14H,2,9-13H2,1H3
InChIKeyHZOHSMPYHQQDNE-UHFFFAOYSA-N
MW440.92 g/mol
LogP3.56
Rot. Bonds6

About propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate

propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 27000034) has the molecular formula C20H22ClFN2O4S and a molecular weight of 440.92 g/mol. Its IUPAC name is propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namepropyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID27000034
Molecular FormulaC20H22ClFN2O4S
Molecular Weight440.92 g/mol
Exact Mass440.10
IUPAC Namepropyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H22ClFN2O4S/c1-2-13-28-20(25)15-3-8-18(21)19(14-15)29(26,27)24-11-9-23(10-12-24)17-6-4-16(22)5-7-17/h3-8,14H,2,9-13H2,1H3
InChIKeyHZOHSMPYHQQDNE-UHFFFAOYSA-N
XLogP3.56
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 43004486
propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000036
4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 3262769
4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-propylbenzamide
CID 27256223
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 4966154
N-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 55334658
propyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 129451354
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride
CID 53350574
ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000094
N-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
CID 166347596
[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 44663559
propyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate (CID 27000034) is propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate is CCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is HZOHSMPYHQQDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O4S/c1-2-13-28-20(25)15-3-8-18(21)19(14-15)29(26,27)24-11-9-23(10-12-24)17-6-4-16(22)5-7-17/h3-8,14H,2,9-13H2,1H3.
What are the key properties of propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 440.92 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 27000034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).