[(2S,5R)-4-(3-chloro-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(3H-pyrazol-5-yl)methanone

C16H18ClFN4O3S — CID 148836938

IUPAC[(2S,5R)-4-(3-chloro-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(3H-pyrazol-5-yl)methanone
SMILESC[C@@H]1CN(C(=O)C2=CCN=N2)[C@@H](C)CN1S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C16H18ClFN4O3S/c1-10-9-22(26(24,25)14-5-3-4-12(17)15(14)18)11(2)8-21(10)16(23)13-6-7-19-20-13/h3-6,10-11H,7-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyOUTUAIBNYHIPCE-WDEREUQCSA-N
MW400.86 g/mol
LogP2.44
Rot. Bonds3

About [(2S,5R)-4-(3-chloro-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(3H-pyrazol-5-yl)methanone

[(2S,5R)-4-(3-chloro-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(3H-pyrazol-5-yl)methanone (PubChem CID 148836938) has the molecular formula C16H18ClFN4O3S and a molecular weight of 400.86 g/mol. Its IUPAC name is [(2S,5R)-4-(3-chloro-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(3H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S,5R)-4-(3-chloro-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(3H-pyrazol-5-yl)methanone
PubChem CID148836938
Molecular FormulaC16H18ClFN4O3S
Molecular Weight400.86 g/mol
Exact Mass400.08
IUPAC Name[(2S,5R)-4-(3-chloro-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(3H-pyrazol-5-yl)methanone
SMILESC[C@@H]1CN(C(=O)C2=CCN=N2)[C@@H](C)CN1S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C16H18ClFN4O3S/c1-10-9-22(26(24,25)14-5-3-4-12(17)15(14)18)11(2)8-21(10)16(23)13-6-7-19-20-13/h3-6,10-11H,7-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyOUTUAIBNYHIPCE-WDEREUQCSA-N
XLogP2.44
TPSA82.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-4-(3-chloro-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(3H-pyrazol-5-yl)methanone?
The IUPAC name of [(2S,5R)-4-(3-chloro-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(3H-pyrazol-5-yl)methanone (CID 148836938) is [(2S,5R)-4-(3-chloro-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(3H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(2S,5R)-4-(3-chloro-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(3H-pyrazol-5-yl)methanone?
The canonical SMILES for [(2S,5R)-4-(3-chloro-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(3H-pyrazol-5-yl)methanone is C[C@@H]1CN(C(=O)C2=CCN=N2)[C@@H](C)CN1S(=O)(=O)c1cccc(Cl)c1F.
What is the InChIKey of [(2S,5R)-4-(3-chloro-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(3H-pyrazol-5-yl)methanone?
The InChIKey is OUTUAIBNYHIPCE-WDEREUQCSA-N. The full InChI is InChI=1S/C16H18ClFN4O3S/c1-10-9-22(26(24,25)14-5-3-4-12(17)15(14)18)11(2)8-21(10)16(23)13-6-7-19-20-13/h3-6,10-11H,7-9H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of [(2S,5R)-4-(3-chloro-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(3H-pyrazol-5-yl)methanone?
[(2S,5R)-4-(3-chloro-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(3H-pyrazol-5-yl)methanone has a molecular weight of 400.86 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-4-(3-chloro-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(3H-pyrazol-5-yl)methanone is sourced from PubChem (CID 148836938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).