(4-bromophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate

C19H19BrFNO4S — CID 6624621

IUPAC(4-bromophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate
SMILESO=C(OCc1ccc(Br)cc1)C1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H19BrFNO4S/c20-15-6-4-14(5-7-15)13-26-19(23)18-3-1-2-12-22(18)27(24,25)17-10-8-16(21)9-11-17/h4-11,18H,1-3,12-13H2
InChIKeyXKYSYLPMGKDQNM-UHFFFAOYSA-N
MW456.33 g/mol
LogP3.87
Rot. Bonds5

About (4-bromophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate

(4-bromophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 6624621) has the molecular formula C19H19BrFNO4S and a molecular weight of 456.33 g/mol. Its IUPAC name is (4-bromophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate
PubChem CID6624621
Molecular FormulaC19H19BrFNO4S
Molecular Weight456.33 g/mol
Exact Mass455.02
IUPAC Name(4-bromophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate
SMILESO=C(OCc1ccc(Br)cc1)C1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H19BrFNO4S/c20-15-6-4-14(5-7-15)13-26-19(23)18-3-1-2-12-22(18)27(24,25)17-10-8-16(21)9-11-17/h4-11,18H,1-3,12-13H2
InChIKeyXKYSYLPMGKDQNM-UHFFFAOYSA-N
XLogP3.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of (4-bromophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate (CID 6624621) is (4-bromophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate is O=C(OCc1ccc(Br)cc1)C1CCCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (4-bromophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is XKYSYLPMGKDQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO4S/c20-15-6-4-14(5-7-15)13-26-19(23)18-3-1-2-12-22(18)27(24,25)17-10-8-16(21)9-11-17/h4-11,18H,1-3,12-13H2.
What are the key properties of (4-bromophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate?
(4-bromophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 456.33 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 6624621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).