benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate

C19H20FNO4S — CID 59428662

IUPACbenzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C19H20FNO4S/c20-16-9-6-10-17(13-16)26(23,24)21-12-5-4-11-18(21)19(22)25-14-15-7-2-1-3-8-15/h1-3,6-10,13,18H,4-5,11-12,14H2/t18-/m0/s1
InChIKeyYVGBSSPUTYJPBD-SFHVURJKSA-N
MW377.44 g/mol
LogP3.11
Rot. Bonds5

About benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate

benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 59428662) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate
PubChem CID59428662
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Namebenzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C19H20FNO4S/c20-16-9-6-10-17(13-16)26(23,24)21-12-5-4-11-18(21)19(22)25-14-15-7-2-1-3-8-15/h1-3,6-10,13,18H,4-5,11-12,14H2/t18-/m0/s1
InChIKeyYVGBSSPUTYJPBD-SFHVURJKSA-N
XLogP3.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.11
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-fluorophenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate (CID 59428662) is benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is YVGBSSPUTYJPBD-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20FNO4S/c20-16-9-6-10-17(13-16)26(23,24)21-12-5-4-11-18(21)19(22)25-14-15-7-2-1-3-8-15/h1-3,6-10,13,18H,4-5,11-12,14H2/t18-/m0/s1.
What are the key properties of benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate?
benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.11, 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-fluorophenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 59428662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).