1-[(2-chloro-4-fluorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine

C16H20ClFN4O2S — CID 6465363

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine
SMILESCc1nn(C)cc1S(=O)(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H20ClFN4O2S/c1-12-16(11-20(2)19-12)25(23,24)22-7-5-21(6-8-22)10-13-3-4-14(18)9-15(13)17/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyXABKZHCZMQZRDX-UHFFFAOYSA-N
MW386.88 g/mol
LogP2.03
Rot. Bonds4

About 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine

1-[(2-chloro-4-fluorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine (PubChem CID 6465363) 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-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine
PubChem CID6465363
Molecular FormulaC16H20ClFN4O2S
Molecular Weight386.88 g/mol
Exact Mass386.10
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine
SMILESCc1nn(C)cc1S(=O)(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H20ClFN4O2S/c1-12-16(11-20(2)19-12)25(23,24)22-7-5-21(6-8-22)10-13-3-4-14(18)9-15(13)17/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyXABKZHCZMQZRDX-UHFFFAOYSA-N
XLogP2.03
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.03
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-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine (CID 6465363) is 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine is Cc1nn(C)cc1S(=O)(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine?
The InChIKey is XABKZHCZMQZRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4O2S/c1-12-16(11-20(2)19-12)25(23,24)22-7-5-21(6-8-22)10-13-3-4-14(18)9-15(13)17/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine?
1-[(2-chloro-4-fluorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine has a molecular weight of 386.88 g/mol, XLogP of 2.03, 4 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-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine is sourced from PubChem (CID 6465363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).