2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C22H22BrClN2O3S — CID 22498366

IUPAC2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESC=C(C(=O)NCCCN1CC(O)CC1=O)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C22H22BrClN2O3S/c1-14(22(29)25-9-4-10-26-13-16(27)12-21(26)28)15-7-8-20(18(24)11-15)30-19-6-3-2-5-17(19)23/h2-3,5-8,11,16,27H,1,4,9-10,12-13H2,(H,25,29)
InChIKeyBHPZXJANTKURNQ-UHFFFAOYSA-N
MW509.85 g/mol
LogP4.37
Rot. Bonds8

About 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 22498366) has the molecular formula C22H22BrClN2O3S and a molecular weight of 509.85 g/mol. Its IUPAC name is 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID22498366
Molecular FormulaC22H22BrClN2O3S
Molecular Weight509.85 g/mol
Exact Mass508.02
IUPAC Name2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESC=C(C(=O)NCCCN1CC(O)CC1=O)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C22H22BrClN2O3S/c1-14(22(29)25-9-4-10-26-13-16(27)12-21(26)28)15-7-8-20(18(24)11-15)30-19-6-3-2-5-17(19)23/h2-3,5-8,11,16,27H,1,4,9-10,12-13H2,(H,25,29)
InChIKeyBHPZXJANTKURNQ-UHFFFAOYSA-N
XLogP4.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.85
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

(2-Bromophenyl)[2-chloro-4-(E-((3-(2-oxopyrrolidin-1-yl)prop-1-ylamino)carbonyl) ethenyl)phenyl]sulfide
CID 11712945
N-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide
CID 22023215
2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 22498240
2-[4-(2-Bromophenyl)sulfanyl-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 22498335
2-[4-(2-Bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 22498370
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 22498541
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
CID 22498545
3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 54258300
3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
CID 54517894
3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]propyl]prop-2-enamide
CID 57145092
(E)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
CID 141597560
(E)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
CID 153700872

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 22498366) is 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is C=C(C(=O)NCCCN1CC(O)CC1=O)c1ccc(Sc2ccccc2Br)c(Cl)c1.
What is the InChIKey of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is BHPZXJANTKURNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O3S/c1-14(22(29)25-9-4-10-26-13-16(27)12-21(26)28)15-7-8-20(18(24)11-15)30-19-6-3-2-5-17(19)23/h2-3,5-8,11,16,27H,1,4,9-10,12-13H2,(H,25,29).
What are the key properties of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 509.85 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 22498366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).