3-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide

C16H16BrClFNO3S2 — CID 2176876

IUPAC3-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)cc1Br
InChIInChI=1S/C16H16BrClFNO3S2/c1-23-16-6-5-11(9-13(16)17)25(21,22)20-7-8-24-10-12-14(18)3-2-4-15(12)19/h2-6,9,20H,7-8,10H2,1H3
InChIKeyOSZRZOMYNWAFRQ-UHFFFAOYSA-N
MW468.80 g/mol
LogP4.46
Rot. Bonds8

About 3-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide

3-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide (PubChem CID 2176876) has the molecular formula C16H16BrClFNO3S2 and a molecular weight of 468.80 g/mol. Its IUPAC name is 3-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide
PubChem CID2176876
Molecular FormulaC16H16BrClFNO3S2
Molecular Weight468.80 g/mol
Exact Mass466.94
IUPAC Name3-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)cc1Br
InChIInChI=1S/C16H16BrClFNO3S2/c1-23-16-6-5-11(9-13(16)17)25(21,22)20-7-8-24-10-12-14(18)3-2-4-15(12)19/h2-6,9,20H,7-8,10H2,1H3
InChIKeyOSZRZOMYNWAFRQ-UHFFFAOYSA-N
XLogP4.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.80
LogP ≤ 54.46
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-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide (CID 2176876) is 3-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)cc1Br.
What is the InChIKey of 3-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is OSZRZOMYNWAFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFNO3S2/c1-23-16-6-5-11(9-13(16)17)25(21,22)20-7-8-24-10-12-14(18)3-2-4-15(12)19/h2-6,9,20H,7-8,10H2,1H3.
What are the key properties of 3-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide?
3-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 468.80 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 2176876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).