4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylbenzamide

C15H12BrCl2NOS — CID 107021702

IUPAC4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylbenzamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(Br)cc1S
InChIInChI=1S/C15H12BrCl2NOS/c16-10-2-4-12(14(21)7-10)15(20)19-6-5-9-1-3-11(17)8-13(9)18/h1-4,7-8,21H,5-6H2,(H,19,20)
InChIKeyJMXOTQGNJZIMIE-UHFFFAOYSA-N
MW405.14 g/mol
LogP5.02
Rot. Bonds4

About 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylbenzamide

4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylbenzamide (PubChem CID 107021702) has the molecular formula C15H12BrCl2NOS and a molecular weight of 405.14 g/mol. Its IUPAC name is 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylbenzamide
PubChem CID107021702
Molecular FormulaC15H12BrCl2NOS
Molecular Weight405.14 g/mol
Exact Mass402.92
IUPAC Name4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylbenzamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(Br)cc1S
InChIInChI=1S/C15H12BrCl2NOS/c16-10-2-4-12(14(21)7-10)15(20)19-6-5-9-1-3-11(17)8-13(9)18/h1-4,7-8,21H,5-6H2,(H,19,20)
InChIKeyJMXOTQGNJZIMIE-UHFFFAOYSA-N
XLogP5.02
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.14
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylbenzamide 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

4-chloro-N-[2-(2,4-dichlorophenyl)ethyl]-2-hydroxybenzamide
CID 28537404
2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 2547735
4-bromo-3-chloro-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 81295924
5-amino-2-chloro-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 29286863
3-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-5-methylbenzamide
CID 104851790
2,5-dichloro-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-4-carboxamide
CID 114917183
2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate
CID 107034137
N-[2-(2,4-dichlorophenyl)ethyl]-2,6-dihydroxybenzamide
CID 103890168
N-[2-(2,4-dichlorophenyl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 46651015
N-[2-(2,4-dichlorophenyl)ethyl]-2-hydrazinylpyridine-3-carboxamide
CID 62235630
N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-2-fluorobenzamide
CID 4845951
4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide
CID 107019687

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylbenzamide (CID 107021702) is 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylbenzamide is O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylbenzamide?
The InChIKey is JMXOTQGNJZIMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2NOS/c16-10-2-4-12(14(21)7-10)15(20)19-6-5-9-1-3-11(17)8-13(9)18/h1-4,7-8,21H,5-6H2,(H,19,20).
What are the key properties of 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylbenzamide?
4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylbenzamide has a molecular weight of 405.14 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylbenzamide is sourced from PubChem (CID 107021702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).