2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C22H21BrCl2N2O2S — CID 22498240

IUPAC2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESC=C(C(=O)NCCCN1CCCC1=O)c1ccc(Sc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C22H21BrCl2N2O2S/c1-14(22(29)26-9-3-11-27-10-2-4-21(27)28)15-5-7-19(17(23)12-15)30-20-8-6-16(24)13-18(20)25/h5-8,12-13H,1-4,9-11H2,(H,26,29)
InChIKeyHWNDATUBAYUAIM-UHFFFAOYSA-N
MW528.30 g/mol
LogP6.05
Rot. Bonds8

About 2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 22498240) has the molecular formula C22H21BrCl2N2O2S and a molecular weight of 528.30 g/mol. Its IUPAC name is 2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID22498240
Molecular FormulaC22H21BrCl2N2O2S
Molecular Weight528.30 g/mol
Exact Mass525.99
IUPAC Name2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESC=C(C(=O)NCCCN1CCCC1=O)c1ccc(Sc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C22H21BrCl2N2O2S/c1-14(22(29)26-9-3-11-27-10-2-4-21(27)28)15-5-7-19(17(23)12-15)30-20-8-6-16(24)13-18(20)25/h5-8,12-13H,1-4,9-11H2,(H,26,29)
InChIKeyHWNDATUBAYUAIM-UHFFFAOYSA-N
XLogP6.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.30
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(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

3-[3-Bromo-4-(2,4-dichloro-phenylsulfanyl)-phenyl]-N-[3-(2-oxo-pyrrolidin-1-yl)-propyl]-acrylamide
CID 10792265
(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-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 22498227
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 22498366
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-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 69584135

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of 2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 22498240) is 2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for 2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for 2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is C=C(C(=O)NCCCN1CCCC1=O)c1ccc(Sc2ccc(Cl)cc2Cl)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is HWNDATUBAYUAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrCl2N2O2S/c1-14(22(29)26-9-3-11-27-10-2-4-21(27)28)15-5-7-19(17(23)12-15)30-20-8-6-16(24)13-18(20)25/h5-8,12-13H,1-4,9-11H2,(H,26,29).
What are the key properties of 2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 528.30 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 22498240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).