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

C19H16BrFN2O4S — CID 39995969

IUPAC(2-bromo-4-fluorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc(F)cc3Br)CC2)cc1
InChIInChI=1S/C19H16BrFN2O4S/c20-17-11-15(21)3-6-18(17)27-19(24)14-7-9-23(10-8-14)28(25,26)16-4-1-13(12-22)2-5-16/h1-6,11,14H,7-10H2
InChIKeyZANCLIOGNAZXKG-UHFFFAOYSA-N
MW467.32 g/mol
LogP3.47
Rot. Bonds4

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

(2-bromo-4-fluorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 39995969) has the molecular formula C19H16BrFN2O4S and a molecular weight of 467.32 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID39995969
Molecular FormulaC19H16BrFN2O4S
Molecular Weight467.32 g/mol
Exact Mass466.00
IUPAC Name(2-bromo-4-fluorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc(F)cc3Br)CC2)cc1
InChIInChI=1S/C19H16BrFN2O4S/c20-17-11-15(21)3-6-18(17)27-19(24)14-7-9-23(10-8-14)28(25,26)16-4-1-13(12-22)2-5-16/h1-6,11,14H,7-10H2
InChIKeyZANCLIOGNAZXKG-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

(2,4-dichlorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 55412305
(2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 26705478
(4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 26704386
(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 78777102
[1-(4-cyanophenyl)sulfonylpiperidin-4-yl] carbamate
CID 175545584
(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26096661
(4-bromo-2-fluorophenyl) 1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 55413069
(4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8764577
1-(4-cyanophenyl)sulfonyl-N-(cyclopropylmethyl)piperidine-4-carboxamide
CID 33456378
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260
4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27330153
2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151127

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2-bromo-4-fluorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate (CID 39995969) is (2-bromo-4-fluorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2-bromo-4-fluorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2-bromo-4-fluorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate is N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc(F)cc3Br)CC2)cc1.
What is the InChIKey of (2-bromo-4-fluorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ZANCLIOGNAZXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2O4S/c20-17-11-15(21)3-6-18(17)27-19(24)14-7-9-23(10-8-14)28(25,26)16-4-1-13(12-22)2-5-16/h1-6,11,14H,7-10H2.
What are the key properties of (2-bromo-4-fluorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate?
(2-bromo-4-fluorophenyl) 1-(4-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 (2-bromo-4-fluorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 39995969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).