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

C18H22F6N2O4S — CID 71656628

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H22F6N2O4S/c1-16(2,3)12-4-6-13(7-5-12)31(28,29)26-10-8-25(9-11-26)15(27)30-14(17(19,20)21)18(22,23)24/h4-7,14H,8-11H2,1-3H3
InChIKeyQIPOCTKKPFARPZ-UHFFFAOYSA-N
MW476.44 g/mol
LogP3.92
Rot. Bonds3

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 71656628) has the molecular formula C18H22F6N2O4S and a molecular weight of 476.44 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID71656628
Molecular FormulaC18H22F6N2O4S
Molecular Weight476.44 g/mol
Exact Mass476.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H22F6N2O4S/c1-16(2,3)12-4-6-13(7-5-12)31(28,29)26-10-8-25(9-11-26)15(27)30-14(17(19,20)21)18(22,23)24/h4-7,14H,8-11H2,1-3H3
InChIKeyQIPOCTKKPFARPZ-UHFFFAOYSA-N
XLogP3.92
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 53.92
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-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate (CID 71656628) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is QIPOCTKKPFARPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6N2O4S/c1-16(2,3)12-4-6-13(7-5-12)31(28,29)26-10-8-25(9-11-26)15(27)30-14(17(19,20)21)18(22,23)24/h4-7,14H,8-11H2,1-3H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 476.44 g/mol, XLogP of 3.92, 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-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 71656628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).