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

C17H20BrNO3S2 — CID 2289395

IUPAC3-bromo-4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSCc2cccc(C)c2)cc1Br
InChIInChI=1S/C17H20BrNO3S2/c1-13-4-3-5-14(10-13)12-23-9-8-19-24(20,21)15-6-7-17(22-2)16(18)11-15/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeyVKWCYZQYOGYGDV-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.98
Rot. Bonds8

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

3-bromo-4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide (PubChem CID 2289395) has the molecular formula C17H20BrNO3S2 and a molecular weight of 430.39 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
PubChem CID2289395
Molecular FormulaC17H20BrNO3S2
Molecular Weight430.39 g/mol
Exact Mass429.01
IUPAC Name3-bromo-4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSCc2cccc(C)c2)cc1Br
InChIInChI=1S/C17H20BrNO3S2/c1-13-4-3-5-14(10-13)12-23-9-8-19-24(20,21)15-6-7-17(22-2)16(18)11-15/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeyVKWCYZQYOGYGDV-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-4-methoxy-N-[2-[(3-methylphenyl)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-benzyl-3-bromo-4-methoxybenzenesulfonamide
CID 1120507
3-bromo-4-methoxy-N-{2-[(2-methylbenzyl)thio]ethyl}benzenesulfonamide
CID 2175550
N-{2-[(4-fluorobenzyl)sulfanyl]-2-methylpropyl}-4-methoxybenzenesulfonamide
CID 1487512
3-bromo-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-methoxybenzenesulfonamide
CID 1319888
4-methoxy-N-{2-[(4-methylbenzyl)sulfanyl]ethyl}benzenesulfonamide
CID 2283123
4-methoxy-N-{2-[(3-methylbenzyl)sulfanyl]ethyl}benzenesulfonamide
CID 2285451
3-Bromo-N-[2-(tert-butylsulfanyl)ethyl]-4-methoxybenzenesulfonamide
CID 2286353
3-bromo-4-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 2880667
3-bromo-4-methoxy-N-[2-(phenylsulfanyl)ethyl]benzenesulfonamide
CID 2275763
3-bromo-N-{2-[(2-chloro-6-fluorobenzyl)sulfanyl]ethyl}-4-methoxybenzenesulfonamide
CID 2176876
3-bromo-4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 17486749
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide
CID 17611858

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide (CID 2289395) is 3-bromo-4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCSCc2cccc(C)c2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The InChIKey is VKWCYZQYOGYGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3S2/c1-13-4-3-5-14(10-13)12-23-9-8-19-24(20,21)15-6-7-17(22-2)16(18)11-15/h3-7,10-11,19H,8-9,12H2,1-2H3.
What are the key properties of 3-bromo-4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
3-bromo-4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide has a molecular weight of 430.39 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 2289395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).