benzyl (2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate

C20H20F3NO4S — CID 66750712

IUPACbenzyl (2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3NO4S/c21-20(22,23)16-9-6-10-17(13-16)29(26,27)24-12-5-4-11-18(24)19(25)28-14-15-7-2-1-3-8-15/h1-3,6-10,13,18H,4-5,11-12,14H2/t18-/m0/s1
InChIKeyVWTBGJHMJVYKCT-SFHVURJKSA-N
MW427.44 g/mol
LogP3.99
Rot. Bonds5

About benzyl (2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate

benzyl (2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate (PubChem CID 66750712) has the molecular formula C20H20F3NO4S and a molecular weight of 427.44 g/mol. Its IUPAC name is benzyl (2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
PubChem CID66750712
Molecular FormulaC20H20F3NO4S
Molecular Weight427.44 g/mol
Exact Mass427.11
IUPAC Namebenzyl (2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3NO4S/c21-20(22,23)16-9-6-10-17(13-16)29(26,27)24-12-5-4-11-18(24)19(25)28-14-15-7-2-1-3-8-15/h1-3,6-10,13,18H,4-5,11-12,14H2/t18-/m0/s1
InChIKeyVWTBGJHMJVYKCT-SFHVURJKSA-N
XLogP3.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate (CID 66750712) is benzyl (2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of benzyl (2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate?
The InChIKey is VWTBGJHMJVYKCT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20F3NO4S/c21-20(22,23)16-9-6-10-17(13-16)29(26,27)24-12-5-4-11-18(24)19(25)28-14-15-7-2-1-3-8-15/h1-3,6-10,13,18H,4-5,11-12,14H2/t18-/m0/s1.
What are the key properties of benzyl (2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate?
benzyl (2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate has a molecular weight of 427.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 66750712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).