1-[(2-chloro-4-fluorophenyl)methyl]-4-(1-ethylpyrazol-4-yl)sulfonylpiperazine

C16H20ClFN4O2S — CID 6465274

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-4-(1-ethylpyrazol-4-yl)sulfonylpiperazine
SMILESCCn1cc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cn1
InChIInChI=1S/C16H20ClFN4O2S/c1-2-21-12-15(10-19-21)25(23,24)22-7-5-20(6-8-22)11-13-3-4-14(18)9-16(13)17/h3-4,9-10,12H,2,5-8,11H2,1H3
InChIKeyFGUDBJXCOVLOPO-UHFFFAOYSA-N
MW386.88 g/mol
LogP2.20
Rot. Bonds5

About 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1-ethylpyrazol-4-yl)sulfonylpiperazine

1-[(2-chloro-4-fluorophenyl)methyl]-4-(1-ethylpyrazol-4-yl)sulfonylpiperazine (PubChem CID 6465274) has the molecular formula C16H20ClFN4O2S and a molecular weight of 386.88 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1-ethylpyrazol-4-yl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-4-(1-ethylpyrazol-4-yl)sulfonylpiperazine
PubChem CID6465274
Molecular FormulaC16H20ClFN4O2S
Molecular Weight386.88 g/mol
Exact Mass386.10
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-4-(1-ethylpyrazol-4-yl)sulfonylpiperazine
SMILESCCn1cc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cn1
InChIInChI=1S/C16H20ClFN4O2S/c1-2-21-12-15(10-19-21)25(23,24)22-7-5-20(6-8-22)11-13-3-4-14(18)9-16(13)17/h3-4,9-10,12H,2,5-8,11H2,1H3
InChIKeyFGUDBJXCOVLOPO-UHFFFAOYSA-N
XLogP2.20
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1-ethylpyrazol-4-yl)sulfonylpiperazine?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1-ethylpyrazol-4-yl)sulfonylpiperazine (CID 6465274) is 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1-ethylpyrazol-4-yl)sulfonylpiperazine.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1-ethylpyrazol-4-yl)sulfonylpiperazine?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1-ethylpyrazol-4-yl)sulfonylpiperazine is CCn1cc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cn1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1-ethylpyrazol-4-yl)sulfonylpiperazine?
The InChIKey is FGUDBJXCOVLOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4O2S/c1-2-21-12-15(10-19-21)25(23,24)22-7-5-20(6-8-22)11-13-3-4-14(18)9-16(13)17/h3-4,9-10,12H,2,5-8,11H2,1H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1-ethylpyrazol-4-yl)sulfonylpiperazine?
1-[(2-chloro-4-fluorophenyl)methyl]-4-(1-ethylpyrazol-4-yl)sulfonylpiperazine has a molecular weight of 386.88 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1-ethylpyrazol-4-yl)sulfonylpiperazine is sourced from PubChem (CID 6465274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).