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

C18H22F6N2O6S2 — CID 89480835

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-methylsulfonylphenyl)sulfonylamino]ethyl]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCCC2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H22F6N2O6S2/c1-33(28,29)13-2-4-14(5-3-13)34(30,31)25-9-6-12-7-10-26(11-8-12)16(27)32-15(17(19,20)21)18(22,23)24/h2-5,12,15,25H,6-11H2,1H3
InChIKeyBQFZRJLKBFHFCI-UHFFFAOYSA-N
MW540.50 g/mol
LogP3.10
Rot. Bonds7

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-methylsulfonylphenyl)sulfonylamino]ethyl]piperidine-1-carboxylate (PubChem CID 89480835) has the molecular formula C18H22F6N2O6S2 and a molecular weight of 540.50 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-methylsulfonylphenyl)sulfonylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-methylsulfonylphenyl)sulfonylamino]ethyl]piperidine-1-carboxylate
PubChem CID89480835
Molecular FormulaC18H22F6N2O6S2
Molecular Weight540.50 g/mol
Exact Mass540.08
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-methylsulfonylphenyl)sulfonylamino]ethyl]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCCC2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H22F6N2O6S2/c1-33(28,29)13-2-4-14(5-3-13)34(30,31)25-9-6-12-7-10-26(11-8-12)16(27)32-15(17(19,20)21)18(22,23)24/h2-5,12,15,25H,6-11H2,1H3
InChIKeyBQFZRJLKBFHFCI-UHFFFAOYSA-N
XLogP3.10
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 162365324
ethyl (3S)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 162365345
Ethyl 4-[[4-(difluoromethylsulfonyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 34039321
4-(n-((4-Fluorophenyl)sulfonyl)aminomethyl)-1-tert-butoxycarbonylpiperidine
CID 18374698
Tert-butyl 4-fluoro-4-(2-{[4-(methylsulfonyl)phenyl]sulfonyl}ethyl)piperidine-1-carboxylate
CID 69265264
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[(2-methylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 89480701
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(4-methylsulfonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 89480705
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 89480719
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[(4-methylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 89480740
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 89480787
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 89480811
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate
CID 89480812

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-methylsulfonylphenyl)sulfonylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-methylsulfonylphenyl)sulfonylamino]ethyl]piperidine-1-carboxylate (CID 89480835) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-methylsulfonylphenyl)sulfonylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-methylsulfonylphenyl)sulfonylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-methylsulfonylphenyl)sulfonylamino]ethyl]piperidine-1-carboxylate is CS(=O)(=O)c1ccc(S(=O)(=O)NCCC2CCN(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-[2-[(4-methylsulfonylphenyl)sulfonylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is BQFZRJLKBFHFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6N2O6S2/c1-33(28,29)13-2-4-14(5-3-13)34(30,31)25-9-6-12-7-10-26(11-8-12)16(27)32-15(17(19,20)21)18(22,23)24/h2-5,12,15,25H,6-11H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-methylsulfonylphenyl)sulfonylamino]ethyl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-methylsulfonylphenyl)sulfonylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 540.50 g/mol, XLogP of 3.10, 7 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-[2-[(4-methylsulfonylphenyl)sulfonylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 89480835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).