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

C18H24ClFN2O3S2 — CID 60608704

IUPAC1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclohexylsulfanylethanone
SMILESO=C(CSC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H24ClFN2O3S2/c19-16-12-15(6-7-17(16)20)27(24,25)22-10-8-21(9-11-22)18(23)13-26-14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11,13H2
InChIKeyCIBANDQJQOZSCI-UHFFFAOYSA-N
MW434.99 g/mol
LogP3.38
Rot. Bonds5

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

1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclohexylsulfanylethanone (PubChem CID 60608704) has the molecular formula C18H24ClFN2O3S2 and a molecular weight of 434.99 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclohexylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclohexylsulfanylethanone
PubChem CID60608704
Molecular FormulaC18H24ClFN2O3S2
Molecular Weight434.99 g/mol
Exact Mass434.09
IUPAC Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclohexylsulfanylethanone
SMILESO=C(CSC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H24ClFN2O3S2/c19-16-12-15(6-7-17(16)20)27(24,25)22-10-8-21(9-11-22)18(23)13-26-14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11,13H2
InChIKeyCIBANDQJQOZSCI-UHFFFAOYSA-N
XLogP3.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 53.38
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-cyclohexylsulfanylethanone?
The IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclohexylsulfanylethanone (CID 60608704) is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclohexylsulfanylethanone.
What is the SMILES notation for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclohexylsulfanylethanone?
The canonical SMILES for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclohexylsulfanylethanone is O=C(CSC1CCCCC1)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-cyclohexylsulfanylethanone?
The InChIKey is CIBANDQJQOZSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2O3S2/c19-16-12-15(6-7-17(16)20)27(24,25)22-10-8-21(9-11-22)18(23)13-26-14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11,13H2.
What are the key properties of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclohexylsulfanylethanone?
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclohexylsulfanylethanone has a molecular weight of 434.99 g/mol, XLogP of 3.38, 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-cyclohexylsulfanylethanone is sourced from PubChem (CID 60608704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).