1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylsulfonylphenyl)sulfonylamino]piperidine-1-carboxylate

C16H18F6N2O6S2 — CID 89480705

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylsulfonylphenyl)sulfonylamino]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C16H18F6N2O6S2/c1-31(26,27)11-2-4-12(5-3-11)32(28,29)23-10-6-8-24(9-7-10)14(25)30-13(15(17,18)19)16(20,21)22/h2-5,10,13,23H,6-9H2,1H3
InChIKeyHMNYHVXZVQNFIU-UHFFFAOYSA-N
MW512.45 g/mol
LogP2.46
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylsulfonylphenyl)sulfonylamino]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylsulfonylphenyl)sulfonylamino]piperidine-1-carboxylate (PubChem CID 89480705) has the molecular formula C16H18F6N2O6S2 and a molecular weight of 512.45 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylsulfonylphenyl)sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylsulfonylphenyl)sulfonylamino]piperidine-1-carboxylate
PubChem CID89480705
Molecular FormulaC16H18F6N2O6S2
Molecular Weight512.45 g/mol
Exact Mass512.05
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylsulfonylphenyl)sulfonylamino]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C16H18F6N2O6S2/c1-31(26,27)11-2-4-12(5-3-11)32(28,29)23-10-6-8-24(9-7-10)14(25)30-13(15(17,18)19)16(20,21)22/h2-5,10,13,23H,6-9H2,1H3
InChIKeyHMNYHVXZVQNFIU-UHFFFAOYSA-N
XLogP2.46
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylsulfonylphenyl)sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylsulfonylphenyl)sulfonylamino]piperidine-1-carboxylate (CID 89480705) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylsulfonylphenyl)sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylsulfonylphenyl)sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylsulfonylphenyl)sulfonylamino]piperidine-1-carboxylate is CS(=O)(=O)c1ccc(S(=O)(=O)NC2CCN(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-methylsulfonylphenyl)sulfonylamino]piperidine-1-carboxylate?
The InChIKey is HMNYHVXZVQNFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6N2O6S2/c1-31(26,27)11-2-4-12(5-3-11)32(28,29)23-10-6-8-24(9-7-10)14(25)30-13(15(17,18)19)16(20,21)22/h2-5,10,13,23H,6-9H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylsulfonylphenyl)sulfonylamino]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylsulfonylphenyl)sulfonylamino]piperidine-1-carboxylate has a molecular weight of 512.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-methylsulfonylphenyl)sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 89480705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).