(4-bromo-2-fluorophenyl) 1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylate

C19H16BrFN2O4S — CID 55413069

IUPAC(4-bromo-2-fluorophenyl) 1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylate
SMILESN#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Oc2ccc(Br)cc2F)CC1
InChIInChI=1S/C19H16BrFN2O4S/c20-15-5-6-17(16(21)11-15)27-19(24)13-7-9-23(10-8-13)28(25,26)18-4-2-1-3-14(18)12-22/h1-6,11,13H,7-10H2
InChIKeyXXOHMHWGNWXQAO-UHFFFAOYSA-N
MW467.32 g/mol
LogP3.47
Rot. Bonds4

About (4-bromo-2-fluorophenyl) 1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylate

(4-bromo-2-fluorophenyl) 1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55413069) has the molecular formula C19H16BrFN2O4S and a molecular weight of 467.32 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55413069
Molecular FormulaC19H16BrFN2O4S
Molecular Weight467.32 g/mol
Exact Mass466.00
IUPAC Name(4-bromo-2-fluorophenyl) 1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylate
SMILESN#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Oc2ccc(Br)cc2F)CC1
InChIInChI=1S/C19H16BrFN2O4S/c20-15-5-6-17(16(21)11-15)27-19(24)13-7-9-23(10-8-13)28(25,26)18-4-2-1-3-14(18)12-22/h1-6,11,13H,7-10H2
InChIKeyXXOHMHWGNWXQAO-UHFFFAOYSA-N
XLogP3.47
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyanophenyl)sulfonyl-N-(2,6-difluorophenyl)piperidine-4-carboxamide
CID 55414122
2-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzonitrile
CID 8868910
(4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 2522750
1-(2-cyanophenyl)sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide
CID 9081274
(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 78777102
5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133451277
(2-bromo-4-fluorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 39995969
(4-benzoylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26361230
1-(2-cyanophenyl)sulfonyl-N-(3,4-dipropoxyphenyl)piperidine-4-carboxamide
CID 26920976
2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 110639107
(4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26097310
(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26096661

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) 1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-bromo-2-fluorophenyl) 1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylate (CID 55413069) is (4-bromo-2-fluorophenyl) 1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylate is N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Oc2ccc(Br)cc2F)CC1.
What is the InChIKey of (4-bromo-2-fluorophenyl) 1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is XXOHMHWGNWXQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2O4S/c20-15-5-6-17(16(21)11-15)27-19(24)13-7-9-23(10-8-13)28(25,26)18-4-2-1-3-14(18)12-22/h1-6,11,13H,7-10H2.
What are the key properties of (4-bromo-2-fluorophenyl) 1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylate?
(4-bromo-2-fluorophenyl) 1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 467.32 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55413069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).