4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide

C15H15BrClNO2S2 — CID 2274954

IUPAC4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSCc1cccc(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrClNO2S2/c16-13-4-6-15(7-5-13)22(19,20)18-8-9-21-11-12-2-1-3-14(17)10-12/h1-7,10,18H,8-9,11H2
InChIKeyBJGKYALBRIMXNI-UHFFFAOYSA-N
MW420.78 g/mol
LogP4.31
Rot. Bonds7

About 4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide

4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide (PubChem CID 2274954) has the molecular formula C15H15BrClNO2S2 and a molecular weight of 420.78 g/mol. Its IUPAC name is 4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
PubChem CID2274954
Molecular FormulaC15H15BrClNO2S2
Molecular Weight420.78 g/mol
Exact Mass418.94
IUPAC Name4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSCc1cccc(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrClNO2S2/c16-13-4-6-15(7-5-13)22(19,20)18-8-9-21-11-12-2-1-3-14(17)10-12/h1-7,10,18H,8-9,11H2
InChIKeyBJGKYALBRIMXNI-UHFFFAOYSA-N
XLogP4.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.78
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide 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

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide
CID 3291034
2,5-dichloro-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 3926813
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 100690126
2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51342686
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]naphthalene-2-sulfonamide
CID 3886966
3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100754404
N-[2-(3-chlorophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 897615
4-bromo-N-[8-[(4-bromophenyl)sulfonylamino]octyl]benzenesulfonamide
CID 3544635
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 126035196
3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide
CID 2287405
methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate
CID 43909343
3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide
CID 115328936

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide (CID 2274954) is 4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide is O=S(=O)(NCCSCc1cccc(Cl)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The InChIKey is BJGKYALBRIMXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO2S2/c16-13-4-6-15(7-5-13)22(19,20)18-8-9-21-11-12-2-1-3-14(17)10-12/h1-7,10,18H,8-9,11H2.
What are the key properties of 4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide?
4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide has a molecular weight of 420.78 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 2274954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).