(4R,5S)-1-(4-bromophenyl)sulfonyl-5-ethyl-4-phenylpiperidin-2-one

C19H20BrNO3S — CID 139122161

IUPAC(4R,5S)-1-(4-bromophenyl)sulfonyl-5-ethyl-4-phenylpiperidin-2-one
SMILESCC[C@@H]1CN(S(=O)(=O)c2ccc(Br)cc2)C(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C19H20BrNO3S/c1-2-14-13-21(25(23,24)17-10-8-16(20)9-11-17)19(22)12-18(14)15-6-4-3-5-7-15/h3-11,14,18H,2,12-13H2,1H3/t14-,18-/m1/s1
InChIKeyFZONQPQVKZQOGF-RDTXWAMCSA-N
MW422.34 g/mol
LogP4.18
Rot. Bonds4

About (4R,5S)-1-(4-bromophenyl)sulfonyl-5-ethyl-4-phenylpiperidin-2-one

(4R,5S)-1-(4-bromophenyl)sulfonyl-5-ethyl-4-phenylpiperidin-2-one (PubChem CID 139122161) has the molecular formula C19H20BrNO3S and a molecular weight of 422.34 g/mol. Its IUPAC name is (4R,5S)-1-(4-bromophenyl)sulfonyl-5-ethyl-4-phenylpiperidin-2-one.

Molecular Properties

Compound Name(4R,5S)-1-(4-bromophenyl)sulfonyl-5-ethyl-4-phenylpiperidin-2-one
PubChem CID139122161
Molecular FormulaC19H20BrNO3S
Molecular Weight422.34 g/mol
Exact Mass421.03
IUPAC Name(4R,5S)-1-(4-bromophenyl)sulfonyl-5-ethyl-4-phenylpiperidin-2-one
SMILESCC[C@@H]1CN(S(=O)(=O)c2ccc(Br)cc2)C(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C19H20BrNO3S/c1-2-14-13-21(25(23,24)17-10-8-16(20)9-11-17)19(22)12-18(14)15-6-4-3-5-7-15/h3-11,14,18H,2,12-13H2,1H3/t14-,18-/m1/s1
InChIKeyFZONQPQVKZQOGF-RDTXWAMCSA-N
XLogP4.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(4-bromophenyl)sulfonyl-5-ethyl-4-phenylpiperidin-2-one?
The IUPAC name of (4R,5S)-1-(4-bromophenyl)sulfonyl-5-ethyl-4-phenylpiperidin-2-one (CID 139122161) is (4R,5S)-1-(4-bromophenyl)sulfonyl-5-ethyl-4-phenylpiperidin-2-one.
What is the SMILES notation for (4R,5S)-1-(4-bromophenyl)sulfonyl-5-ethyl-4-phenylpiperidin-2-one?
The canonical SMILES for (4R,5S)-1-(4-bromophenyl)sulfonyl-5-ethyl-4-phenylpiperidin-2-one is CC[C@@H]1CN(S(=O)(=O)c2ccc(Br)cc2)C(=O)C[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-1-(4-bromophenyl)sulfonyl-5-ethyl-4-phenylpiperidin-2-one?
The InChIKey is FZONQPQVKZQOGF-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H20BrNO3S/c1-2-14-13-21(25(23,24)17-10-8-16(20)9-11-17)19(22)12-18(14)15-6-4-3-5-7-15/h3-11,14,18H,2,12-13H2,1H3/t14-,18-/m1/s1.
What are the key properties of (4R,5S)-1-(4-bromophenyl)sulfonyl-5-ethyl-4-phenylpiperidin-2-one?
(4R,5S)-1-(4-bromophenyl)sulfonyl-5-ethyl-4-phenylpiperidin-2-one has a molecular weight of 422.34 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-(4-bromophenyl)sulfonyl-5-ethyl-4-phenylpiperidin-2-one is sourced from PubChem (CID 139122161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).