1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine

C17H22ClFN4O2S — CID 71783871

IUPAC1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine
SMILESCc1cc(C)n(CCN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C17H22ClFN4O2S/c1-13-11-14(2)23(20-13)10-7-21-5-8-22(9-6-21)26(24,25)15-3-4-17(19)16(18)12-15/h3-4,11-12H,5-10H2,1-2H3
InChIKeyLGDTWPVOGAGILD-UHFFFAOYSA-N
MW400.91 g/mol
LogP2.30
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine

1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine (PubChem CID 71783871) has the molecular formula C17H22ClFN4O2S and a molecular weight of 400.91 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine
PubChem CID71783871
Molecular FormulaC17H22ClFN4O2S
Molecular Weight400.91 g/mol
Exact Mass400.11
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine
SMILESCc1cc(C)n(CCN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C17H22ClFN4O2S/c1-13-11-14(2)23(20-13)10-7-21-5-8-22(9-6-21)26(24,25)15-3-4-17(19)16(18)12-15/h3-4,11-12H,5-10H2,1-2H3
InChIKeyLGDTWPVOGAGILD-UHFFFAOYSA-N
XLogP2.30
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine (CID 71783871) is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine is Cc1cc(C)n(CCN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)n1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine?
The InChIKey is LGDTWPVOGAGILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN4O2S/c1-13-11-14(2)23(20-13)10-7-21-5-8-22(9-6-21)26(24,25)15-3-4-17(19)16(18)12-15/h3-4,11-12H,5-10H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine?
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine has a molecular weight of 400.91 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine is sourced from PubChem (CID 71783871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).