methyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate

C12H15FN2O4S — CID 1245368

IUPACmethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C12H15FN2O4S/c1-19-12(16)14-6-8-15(9-7-14)20(17,18)11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3
InChIKeyNKSRXZBNFAUATJ-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.90
Rot. Bonds2

About methyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate

methyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 1245368) has the molecular formula C12H15FN2O4S and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID1245368
Molecular FormulaC12H15FN2O4S
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Namemethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C12H15FN2O4S/c1-19-12(16)14-6-8-15(9-7-14)20(17,18)11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3
InChIKeyNKSRXZBNFAUATJ-UHFFFAOYSA-N
XLogP0.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate (CID 1245368) is methyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate is COC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is NKSRXZBNFAUATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S/c1-19-12(16)14-6-8-15(9-7-14)20(17,18)11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3.
What are the key properties of methyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
methyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 1245368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).