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

C22H22BrClN2O2S — CID 22498541

IUPAC2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESC=C(C(=O)NCCCN1CCCC1=O)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C22H22BrClN2O2S/c1-15(22(28)25-11-5-13-26-12-4-8-21(26)27)16-9-10-20(18(24)14-16)29-19-7-3-2-6-17(19)23/h2-3,6-7,9-10,14H,1,4-5,8,11-13H2,(H,25,28)
InChIKeyVFGALEZCCCNQFK-UHFFFAOYSA-N
MW493.85 g/mol
LogP5.40
Rot. Bonds8

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

2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 22498541) has the molecular formula C22H22BrClN2O2S and a molecular weight of 493.85 g/mol. Its IUPAC name is 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID22498541
Molecular FormulaC22H22BrClN2O2S
Molecular Weight493.85 g/mol
Exact Mass492.03
IUPAC Name2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESC=C(C(=O)NCCCN1CCCC1=O)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C22H22BrClN2O2S/c1-15(22(28)25-11-5-13-26-12-4-8-21(26)27)16-9-10-20(18(24)14-16)29-19-7-3-2-6-17(19)23/h2-3,6-7,9-10,14H,1,4-5,8,11-13H2,(H,25,28)
InChIKeyVFGALEZCCCNQFK-UHFFFAOYSA-N
XLogP5.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.85
LogP ≤ 55.40
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'}

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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-acetamidopyrrolidin-1-yl)carbonyl)ethenyl)phenyl]sulfide
CID 9826426
(2-Bromophenyl)[2-chloro-4-(E-((3-(2-oxopyrrolidin-1-yl)prop-1-ylamino)carbonyl) ethenyl)phenyl]sulfide
CID 11712945
(E)-3-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 20765623
2-[4-(2-Bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one
CID 22023202
1-(4-Acetyl-1,4-diazepan-1-yl)-2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one
CID 22023205
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-[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]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 22498366
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
CID 22498545
2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
CID 23566552

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 22498541) is 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is C=C(C(=O)NCCCN1CCCC1=O)c1ccc(Sc2ccccc2Br)c(Cl)c1.
What is the InChIKey of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is VFGALEZCCCNQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O2S/c1-15(22(28)25-11-5-13-26-12-4-8-21(26)27)16-9-10-20(18(24)14-16)29-19-7-3-2-6-17(19)23/h2-3,6-7,9-10,14H,1,4-5,8,11-13H2,(H,25,28).
What are the key properties of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 493.85 g/mol, XLogP of 5.40, 8 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]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 22498541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).