3-bromo-4-methoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide

C15H16BrNO3S2 — CID 2275763

IUPAC3-bromo-4-methoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1Br
InChIInChI=1S/C15H16BrNO3S2/c1-20-15-8-7-13(11-14(15)16)22(18,19)17-9-10-21-12-5-3-2-4-6-12/h2-8,11,17H,9-10H2,1H3
InChIKeyOLYPPAXKHVWKPM-UHFFFAOYSA-N
MW402.34 g/mol
LogP3.53
Rot. Bonds7

About 3-bromo-4-methoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide

3-bromo-4-methoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide (PubChem CID 2275763) has the molecular formula C15H16BrNO3S2 and a molecular weight of 402.34 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide
PubChem CID2275763
Molecular FormulaC15H16BrNO3S2
Molecular Weight402.34 g/mol
Exact Mass400.98
IUPAC Name3-bromo-4-methoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1Br
InChIInChI=1S/C15H16BrNO3S2/c1-20-15-8-7-13(11-14(15)16)22(18,19)17-9-10-21-12-5-3-2-4-6-12/h2-8,11,17H,9-10H2,1H3
InChIKeyOLYPPAXKHVWKPM-UHFFFAOYSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.53
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-phenylsulfanylethyl)benzenesulfonamide 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 3-bromo-4-methoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide (CID 2275763) is 3-bromo-4-methoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide?
The InChIKey is OLYPPAXKHVWKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S2/c1-20-15-8-7-13(11-14(15)16)22(18,19)17-9-10-21-12-5-3-2-4-6-12/h2-8,11,17H,9-10H2,1H3.
What are the key properties of 3-bromo-4-methoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide?
3-bromo-4-methoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide has a molecular weight of 402.34 g/mol, XLogP of 3.53, 7 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-phenylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 2275763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).