2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one

C20H19BrClNO2S — CID 22498335

IUPAC2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
SMILESC=C(C(=O)N1CCC(O)CC1)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C20H19BrClNO2S/c1-13(20(25)23-10-8-15(24)9-11-23)14-6-7-19(17(22)12-14)26-18-5-3-2-4-16(18)21/h2-7,12,15,24H,1,8-11H2
InChIKeyAORQSAZSCXECIF-UHFFFAOYSA-N
MW452.80 g/mol
LogP5.25
Rot. Bonds4

About 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one

2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one (PubChem CID 22498335) has the molecular formula C20H19BrClNO2S and a molecular weight of 452.80 g/mol. Its IUPAC name is 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
PubChem CID22498335
Molecular FormulaC20H19BrClNO2S
Molecular Weight452.80 g/mol
Exact Mass451.00
IUPAC Name2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
SMILESC=C(C(=O)N1CCC(O)CC1)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C20H19BrClNO2S/c1-13(20(25)23-10-8-15(24)9-11-23)14-6-7-19(17(22)12-14)26-18-5-3-2-4-16(18)21/h2-7,12,15,24H,1,8-11H2
InChIKeyAORQSAZSCXECIF-UHFFFAOYSA-N
XLogP5.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.80
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one (CID 22498335) is 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one is C=C(C(=O)N1CCC(O)CC1)c1ccc(Sc2ccccc2Br)c(Cl)c1.
What is the InChIKey of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one?
The InChIKey is AORQSAZSCXECIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClNO2S/c1-13(20(25)23-10-8-15(24)9-11-23)14-6-7-19(17(22)12-14)26-18-5-3-2-4-16(18)21/h2-7,12,15,24H,1,8-11H2.
What are the key properties of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one?
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one has a molecular weight of 452.80 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 22498335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).