2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one

C20H19BrClNOS — CID 22023202

IUPAC2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one
SMILESC=C(C(=O)N1CCCCC1)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C20H19BrClNOS/c1-14(20(24)23-11-5-2-6-12-23)15-9-10-19(17(22)13-15)25-18-8-4-3-7-16(18)21/h3-4,7-10,13H,1-2,5-6,11-12H2
InChIKeyRLIBCYBXQMJXOU-UHFFFAOYSA-N
MW436.80 g/mol
LogP6.28
Rot. Bonds4

About 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one

2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 22023202) has the molecular formula C20H19BrClNOS and a molecular weight of 436.80 g/mol. Its IUPAC name is 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one
PubChem CID22023202
Molecular FormulaC20H19BrClNOS
Molecular Weight436.80 g/mol
Exact Mass435.01
IUPAC Name2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one
SMILESC=C(C(=O)N1CCCCC1)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C20H19BrClNOS/c1-14(20(24)23-11-5-2-6-12-23)15-9-10-19(17(22)13-15)25-18-8-4-3-7-16(18)21/h3-4,7-10,13H,1-2,5-6,11-12H2
InChIKeyRLIBCYBXQMJXOU-UHFFFAOYSA-N
XLogP6.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.80
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one (CID 22023202) is 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one is C=C(C(=O)N1CCCCC1)c1ccc(Sc2ccccc2Br)c(Cl)c1.
What is the InChIKey of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is RLIBCYBXQMJXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClNOS/c1-14(20(24)23-11-5-2-6-12-23)15-9-10-19(17(22)13-15)25-18-8-4-3-7-16(18)21/h3-4,7-10,13H,1-2,5-6,11-12H2.
What are the key properties of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one?
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 436.80 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 22023202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).