(2,3-difluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate

C19H18F3NO4S — CID 55444411

IUPAC(2,3-difluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESO=C(OCc1cccc(F)c1F)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H18F3NO4S/c20-15-6-8-16(9-7-15)28(25,26)23-10-2-4-13(11-23)19(24)27-12-14-3-1-5-17(21)18(14)22/h1,3,5-9,13H,2,4,10-12H2
InChIKeyDHQDLOODJFBBMM-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.25
Rot. Bonds5

About (2,3-difluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate

(2,3-difluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 55444411) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is (2,3-difluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(2,3-difluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID55444411
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Name(2,3-difluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESO=C(OCc1cccc(F)c1F)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H18F3NO4S/c20-15-6-8-16(9-7-15)28(25,26)23-10-2-4-13(11-23)19(24)27-12-14-3-1-5-17(21)18(14)22/h1,3,5-9,13H,2,4,10-12H2
InChIKeyDHQDLOODJFBBMM-UHFFFAOYSA-N
XLogP3.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of (2,3-difluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (CID 55444411) is (2,3-difluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (2,3-difluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for (2,3-difluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is O=C(OCc1cccc(F)c1F)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (2,3-difluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is DHQDLOODJFBBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4S/c20-15-6-8-16(9-7-15)28(25,26)23-10-2-4-13(11-23)19(24)27-12-14-3-1-5-17(21)18(14)22/h1,3,5-9,13H,2,4,10-12H2.
What are the key properties of (2,3-difluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
(2,3-difluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 413.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 55444411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).