2-tert-butylsulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

C16H22ClFN2O3S2 — CID 31915685

IUPAC2-tert-butylsulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(C)(C)SCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H22ClFN2O3S2/c1-16(2,3)24-11-15(21)19-6-8-20(9-7-19)25(22,23)12-4-5-14(18)13(17)10-12/h4-5,10H,6-9,11H2,1-3H3
InChIKeyVBBBJEBJDXXMCQ-UHFFFAOYSA-N
MW408.95 g/mol
LogP2.84
Rot. Bonds4

About 2-tert-butylsulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

2-tert-butylsulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 31915685) has the molecular formula C16H22ClFN2O3S2 and a molecular weight of 408.95 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID31915685
Molecular FormulaC16H22ClFN2O3S2
Molecular Weight408.95 g/mol
Exact Mass408.07
IUPAC Name2-tert-butylsulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(C)(C)SCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H22ClFN2O3S2/c1-16(2,3)24-11-15(21)19-6-8-20(9-7-19)25(22,23)12-4-5-14(18)13(17)10-12/h4-5,10H,6-9,11H2,1-3H3
InChIKeyVBBBJEBJDXXMCQ-UHFFFAOYSA-N
XLogP2.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 31915685) is 2-tert-butylsulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is CC(C)(C)SCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 2-tert-butylsulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is VBBBJEBJDXXMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O3S2/c1-16(2,3)24-11-15(21)19-6-8-20(9-7-19)25(22,23)12-4-5-14(18)13(17)10-12/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-tert-butylsulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 408.95 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 31915685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).