methyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate

C14H17F2NO6S2 — CID 34032036

IUPACmethyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CC1
InChIInChI=1S/C14H17F2NO6S2/c1-23-13(18)10-6-8-17(9-7-10)25(21,22)12-4-2-11(3-5-12)24(19,20)14(15)16/h2-5,10,14H,6-9H2,1H3
InChIKeyJGUPDOOOCIFOFK-UHFFFAOYSA-N
MW397.42 g/mol
LogP1.26
Rot. Bonds5

About methyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate

methyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 34032036) has the molecular formula C14H17F2NO6S2 and a molecular weight of 397.42 g/mol. Its IUPAC name is methyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID34032036
Molecular FormulaC14H17F2NO6S2
Molecular Weight397.42 g/mol
Exact Mass397.05
IUPAC Namemethyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CC1
InChIInChI=1S/C14H17F2NO6S2/c1-23-13(18)10-6-8-17(9-7-10)25(21,22)12-4-2-11(3-5-12)24(19,20)14(15)16/h2-5,10,14H,6-9H2,1H3
InChIKeyJGUPDOOOCIFOFK-UHFFFAOYSA-N
XLogP1.26
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 82845277
methyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate
CID 67192747
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732213
methyl 1-[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 42271942
methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732202
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8940223
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
methyl 1-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40947352
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739772
2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 24557075

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 34032036) is methyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CC1.
What is the InChIKey of methyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is JGUPDOOOCIFOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO6S2/c1-23-13(18)10-6-8-17(9-7-10)25(21,22)12-4-2-11(3-5-12)24(19,20)14(15)16/h2-5,10,14H,6-9H2,1H3.
What are the key properties of methyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate?
methyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 397.42 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 34032036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).