1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate

C23H32F6N2O4S — CID 71656711

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(C(C)C)c1
InChIInChI=1S/C23H32F6N2O4S/c1-13(2)16-11-17(14(3)4)19(18(12-16)15(5)6)36(33,34)31-9-7-30(8-10-31)21(32)35-20(22(24,25)26)23(27,28)29/h11-15,20H,7-10H2,1-6H3
InChIKeyYMBJQCFOEHPCBM-UHFFFAOYSA-N
MW546.57 g/mol
LogP5.99
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 71656711) has the molecular formula C23H32F6N2O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID71656711
Molecular FormulaC23H32F6N2O4S
Molecular Weight546.57 g/mol
Exact Mass546.20
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(C(C)C)c1
InChIInChI=1S/C23H32F6N2O4S/c1-13(2)16-11-17(14(3)4)19(18(12-16)15(5)6)36(33,34)31-9-7-30(8-10-31)21(32)35-20(22(24,25)26)23(27,28)29/h11-15,20H,7-10H2,1-6H3
InChIKeyYMBJQCFOEHPCBM-UHFFFAOYSA-N
XLogP5.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 55.99
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-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate (CID 71656711) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate is CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(C(C)C)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is YMBJQCFOEHPCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F6N2O4S/c1-13(2)16-11-17(14(3)4)19(18(12-16)15(5)6)36(33,34)31-9-7-30(8-10-31)21(32)35-20(22(24,25)26)23(27,28)29/h11-15,20H,7-10H2,1-6H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 546.57 g/mol, XLogP of 5.99, 6 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-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 71656711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).