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

C17H20BrNO3S2 — CID 2175550

IUPAC3-bromo-4-methoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSCc2ccccc2C)cc1Br
InChIInChI=1S/C17H20BrNO3S2/c1-13-5-3-4-6-14(13)12-23-10-9-19-24(20,21)15-7-8-17(22-2)16(18)11-15/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyFUNWMTNILQRVOU-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.98
Rot. Bonds8

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

3-bromo-4-methoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide (PubChem CID 2175550) has the molecular formula C17H20BrNO3S2 and a molecular weight of 430.39 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
PubChem CID2175550
Molecular FormulaC17H20BrNO3S2
Molecular Weight430.39 g/mol
Exact Mass429.01
IUPAC Name3-bromo-4-methoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSCc2ccccc2C)cc1Br
InChIInChI=1S/C17H20BrNO3S2/c1-13-5-3-4-6-14(13)12-23-10-9-19-24(20,21)15-7-8-17(22-2)16(18)11-15/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyFUNWMTNILQRVOU-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide (CID 2175550) is 3-bromo-4-methoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCSCc2ccccc2C)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The InChIKey is FUNWMTNILQRVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3S2/c1-13-5-3-4-6-14(13)12-23-10-9-19-24(20,21)15-7-8-17(22-2)16(18)11-15/h3-8,11,19H,9-10,12H2,1-2H3.
What are the key properties of 3-bromo-4-methoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
3-bromo-4-methoxy-N-[2-[(2-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-[(2-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 2175550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).