1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonylpiperazine

C15H18ClFN4O2S — CID 17022642

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonylpiperazine
SMILESCn1cc(S(=O)(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cn1
InChIInChI=1S/C15H18ClFN4O2S/c1-19-10-12(9-18-19)24(22,23)21-7-5-20(6-8-21)11-13-14(16)3-2-4-15(13)17/h2-4,9-10H,5-8,11H2,1H3
InChIKeyURVAZKKVMDBYFS-UHFFFAOYSA-N
MW372.85 g/mol
LogP1.72
Rot. Bonds4

About 1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonylpiperazine

1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonylpiperazine (PubChem CID 17022642) has the molecular formula C15H18ClFN4O2S and a molecular weight of 372.85 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonylpiperazine
PubChem CID17022642
Molecular FormulaC15H18ClFN4O2S
Molecular Weight372.85 g/mol
Exact Mass372.08
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonylpiperazine
SMILESCn1cc(S(=O)(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cn1
InChIInChI=1S/C15H18ClFN4O2S/c1-19-10-12(9-18-19)24(22,23)21-7-5-20(6-8-21)11-13-14(16)3-2-4-15(13)17/h2-4,9-10H,5-8,11H2,1H3
InChIKeyURVAZKKVMDBYFS-UHFFFAOYSA-N
XLogP1.72
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonylpiperazine?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonylpiperazine (CID 17022642) is 1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonylpiperazine.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonylpiperazine?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonylpiperazine is Cn1cc(S(=O)(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cn1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonylpiperazine?
The InChIKey is URVAZKKVMDBYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4O2S/c1-19-10-12(9-18-19)24(22,23)21-7-5-20(6-8-21)11-13-14(16)3-2-4-15(13)17/h2-4,9-10H,5-8,11H2,1H3.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonylpiperazine?
1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonylpiperazine has a molecular weight of 372.85 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonylpiperazine is sourced from PubChem (CID 17022642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).