propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate

C20H22ClFN2O4S — CID 43004486

IUPACpropan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
SMILESCC(C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H22ClFN2O4S/c1-14(2)28-20(25)15-3-8-18(21)19(13-15)29(26,27)24-11-9-23(10-12-24)17-6-4-16(22)5-7-17/h3-8,13-14H,9-12H2,1-2H3
InChIKeyJDOLTVRFEVOVPL-UHFFFAOYSA-N
MW440.92 g/mol
LogP3.56
Rot. Bonds5

About propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate

propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 43004486) has the molecular formula C20H22ClFN2O4S and a molecular weight of 440.92 g/mol. Its IUPAC name is propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID43004486
Molecular FormulaC20H22ClFN2O4S
Molecular Weight440.92 g/mol
Exact Mass440.10
IUPAC Namepropan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
SMILESCC(C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H22ClFN2O4S/c1-14(2)28-20(25)15-3-8-18(21)19(13-15)29(26,27)24-11-9-23(10-12-24)17-6-4-16(22)5-7-17/h3-8,13-14H,9-12H2,1-2H3
InChIKeyJDOLTVRFEVOVPL-UHFFFAOYSA-N
XLogP3.56
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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

4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 3262769
propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000034
N-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 55334658
4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-propylbenzamide
CID 27256223
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride
CID 53350574
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 4966154
[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 44663559
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16560169
N-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
CID 166347596
[(1R)-1-cyanoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513793
propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514105

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate (CID 43004486) is propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate is CC(C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is JDOLTVRFEVOVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O4S/c1-14(2)28-20(25)15-3-8-18(21)19(13-15)29(26,27)24-11-9-23(10-12-24)17-6-4-16(22)5-7-17/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 440.92 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 43004486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).