1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfonylpiperazine-1-carboxylate

C15H16F6N2O4S — CID 71656712

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCc1ccccc1S(=O)(=O)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C15H16F6N2O4S/c1-10-4-2-3-5-11(10)28(25,26)23-8-6-22(7-9-23)13(24)27-12(14(16,17)18)15(19,20)21/h2-5,12H,6-9H2,1H3
InChIKeyREVPNCBGEDJNRM-UHFFFAOYSA-N
MW434.36 g/mol
LogP2.93
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfonylpiperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 71656712) has the molecular formula C15H16F6N2O4S and a molecular weight of 434.36 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID71656712
Molecular FormulaC15H16F6N2O4S
Molecular Weight434.36 g/mol
Exact Mass434.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCc1ccccc1S(=O)(=O)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C15H16F6N2O4S/c1-10-4-2-3-5-11(10)28(25,26)23-8-6-22(7-9-23)13(24)27-12(14(16,17)18)15(19,20)21/h2-5,12H,6-9H2,1H3
InChIKeyREVPNCBGEDJNRM-UHFFFAOYSA-N
XLogP2.93
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfonylpiperazine-1-carboxylate (CID 71656712) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfonylpiperazine-1-carboxylate is Cc1ccccc1S(=O)(=O)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is REVPNCBGEDJNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6N2O4S/c1-10-4-2-3-5-11(10)28(25,26)23-8-6-22(7-9-23)13(24)27-12(14(16,17)18)15(19,20)21/h2-5,12H,6-9H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfonylpiperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 434.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 71656712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).