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

C17H20F6N2O4S — CID 89480740

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-methylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NCC2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C17H20F6N2O4S/c1-11-2-4-13(5-3-11)30(27,28)24-10-12-6-8-25(9-7-12)15(26)29-14(16(18,19)20)17(21,22)23/h2-5,12,14,24H,6-10H2,1H3
InChIKeyHFDAPUDBCVSNDR-UHFFFAOYSA-N
MW462.41 g/mol
LogP3.62
Rot. Bonds5

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-methylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 89480740) has the molecular formula C17H20F6N2O4S and a molecular weight of 462.41 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-methylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-methylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID89480740
Molecular FormulaC17H20F6N2O4S
Molecular Weight462.41 g/mol
Exact Mass462.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-methylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NCC2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C17H20F6N2O4S/c1-11-2-4-13(5-3-11)30(27,28)24-10-12-6-8-25(9-7-12)15(26)29-14(16(18,19)20)17(21,22)23/h2-5,12,14,24H,6-10H2,1H3
InChIKeyHFDAPUDBCVSNDR-UHFFFAOYSA-N
XLogP3.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
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-methylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-methylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate (CID 89480740) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-methylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-methylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-methylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)NCC2CCN(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-methylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is HFDAPUDBCVSNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6N2O4S/c1-11-2-4-13(5-3-11)30(27,28)24-10-12-6-8-25(9-7-12)15(26)29-14(16(18,19)20)17(21,22)23/h2-5,12,14,24H,6-10H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-methylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-methylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 462.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 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-methylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 89480740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).