1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopentylsulfanylethanone

C17H22ClFN2O3S2 — CID 9342027

IUPAC1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopentylsulfanylethanone
SMILESO=C(CSC1CCCC1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H22ClFN2O3S2/c18-15-11-14(5-6-16(15)19)26(23,24)21-9-7-20(8-10-21)17(22)12-25-13-3-1-2-4-13/h5-6,11,13H,1-4,7-10,12H2
InChIKeyBORFWFIEHSNGHB-UHFFFAOYSA-N
MW420.96 g/mol
LogP2.99
Rot. Bonds5

About 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopentylsulfanylethanone

1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopentylsulfanylethanone (PubChem CID 9342027) has the molecular formula C17H22ClFN2O3S2 and a molecular weight of 420.96 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopentylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopentylsulfanylethanone
PubChem CID9342027
Molecular FormulaC17H22ClFN2O3S2
Molecular Weight420.96 g/mol
Exact Mass420.07
IUPAC Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopentylsulfanylethanone
SMILESO=C(CSC1CCCC1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H22ClFN2O3S2/c18-15-11-14(5-6-16(15)19)26(23,24)21-9-7-20(8-10-21)17(22)12-25-13-3-1-2-4-13/h5-6,11,13H,1-4,7-10,12H2
InChIKeyBORFWFIEHSNGHB-UHFFFAOYSA-N
XLogP2.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopentylsulfanylethanone?
The IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopentylsulfanylethanone (CID 9342027) is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopentylsulfanylethanone.
What is the SMILES notation for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopentylsulfanylethanone?
The canonical SMILES for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopentylsulfanylethanone is O=C(CSC1CCCC1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopentylsulfanylethanone?
The InChIKey is BORFWFIEHSNGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O3S2/c18-15-11-14(5-6-16(15)19)26(23,24)21-9-7-20(8-10-21)17(22)12-25-13-3-1-2-4-13/h5-6,11,13H,1-4,7-10,12H2.
What are the key properties of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopentylsulfanylethanone?
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopentylsulfanylethanone has a molecular weight of 420.96 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopentylsulfanylethanone is sourced from PubChem (CID 9342027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).