(2-phenyl-1-pyridin-3-ylethyl) 1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxylate

C25H24Br2N2O4S — CID 166348004

IUPAC(2-phenyl-1-pyridin-3-ylethyl) 1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OC(Cc1ccccc1)c1cccnc1)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1
InChIInChI=1S/C25H24Br2N2O4S/c26-21-8-9-22(27)24(16-21)34(31,32)29-13-10-19(11-14-29)25(30)33-23(20-7-4-12-28-17-20)15-18-5-2-1-3-6-18/h1-9,12,16-17,19,23H,10-11,13-15H2
InChIKeyFFVUEWZGMJODBE-UHFFFAOYSA-N
MW608.35 g/mol
LogP5.53
Rot. Bonds7

About (2-phenyl-1-pyridin-3-ylethyl) 1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxylate

(2-phenyl-1-pyridin-3-ylethyl) 1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 166348004) has the molecular formula C25H24Br2N2O4S and a molecular weight of 608.35 g/mol. Its IUPAC name is (2-phenyl-1-pyridin-3-ylethyl) 1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-phenyl-1-pyridin-3-ylethyl) 1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID166348004
Molecular FormulaC25H24Br2N2O4S
Molecular Weight608.35 g/mol
Exact Mass605.98
IUPAC Name(2-phenyl-1-pyridin-3-ylethyl) 1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OC(Cc1ccccc1)c1cccnc1)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1
InChIInChI=1S/C25H24Br2N2O4S/c26-21-8-9-22(27)24(16-21)34(31,32)29-13-10-19(11-14-29)25(30)33-23(20-7-4-12-28-17-20)15-18-5-2-1-3-6-18/h1-9,12,16-17,19,23H,10-11,13-15H2
InChIKeyFFVUEWZGMJODBE-UHFFFAOYSA-N
XLogP5.53
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.35
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1-pyridin-3-ylethyl) 1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2-phenyl-1-pyridin-3-ylethyl) 1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxylate (CID 166348004) is (2-phenyl-1-pyridin-3-ylethyl) 1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2-phenyl-1-pyridin-3-ylethyl) 1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2-phenyl-1-pyridin-3-ylethyl) 1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxylate is O=C(OC(Cc1ccccc1)c1cccnc1)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1.
What is the InChIKey of (2-phenyl-1-pyridin-3-ylethyl) 1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is FFVUEWZGMJODBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Br2N2O4S/c26-21-8-9-22(27)24(16-21)34(31,32)29-13-10-19(11-14-29)25(30)33-23(20-7-4-12-28-17-20)15-18-5-2-1-3-6-18/h1-9,12,16-17,19,23H,10-11,13-15H2.
What are the key properties of (2-phenyl-1-pyridin-3-ylethyl) 1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxylate?
(2-phenyl-1-pyridin-3-ylethyl) 1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 608.35 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1-pyridin-3-ylethyl) 1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 166348004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).