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

C22H21Cl3N2O2S — CID 22498227

IUPAC2-[3-chloro-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(Cl)c1
InChIInChI=1S/C22H21Cl3N2O2S/c1-14(22(29)26-9-3-11-27-10-2-4-21(27)28)15-5-7-19(17(24)12-15)30-20-8-6-16(23)13-18(20)25/h5-8,12-13H,1-4,9-11H2,(H,26,29)
InChIKeySQTAVKRJQPHXJA-UHFFFAOYSA-N
MW483.85 g/mol
LogP5.94
Rot. Bonds8

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

2-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 22498227) has the molecular formula C22H21Cl3N2O2S and a molecular weight of 483.85 g/mol. Its IUPAC name is 2-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name2-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID22498227
Molecular FormulaC22H21Cl3N2O2S
Molecular Weight483.85 g/mol
Exact Mass482.04
IUPAC Name2-[3-chloro-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(Cl)c1
InChIInChI=1S/C22H21Cl3N2O2S/c1-14(22(29)26-9-3-11-27-10-2-4-21(27)28)15-5-7-19(17(24)12-15)30-20-8-6-16(23)13-18(20)25/h5-8,12-13H,1-4,9-11H2,(H,26,29)
InChIKeySQTAVKRJQPHXJA-UHFFFAOYSA-N
XLogP5.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.85
LogP ≤ 55.94
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-chloro-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

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of 2-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 22498227) is 2-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for 2-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for 2-[3-chloro-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(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is SQTAVKRJQPHXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N2O2S/c1-14(22(29)26-9-3-11-27-10-2-4-21(27)28)15-5-7-19(17(24)12-15)30-20-8-6-16(23)13-18(20)25/h5-8,12-13H,1-4,9-11H2,(H,26,29).
What are the key properties of 2-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
2-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 483.85 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 22498227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).