2-bromo-4,6-difluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide

C11H14BrF2NO3S — CID 55142423

IUPAC2-bromo-4,6-difluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
SMILESCOCCCN(C)S(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C11H14BrF2NO3S/c1-15(4-3-5-18-2)19(16,17)11-9(12)6-8(13)7-10(11)14/h6-7H,3-5H2,1-2H3
InChIKeyVAZZFRQFBWWPGW-UHFFFAOYSA-N
MW358.20 g/mol
LogP2.38
Rot. Bonds6

About 2-bromo-4,6-difluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide

2-bromo-4,6-difluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide (PubChem CID 55142423) has the molecular formula C11H14BrF2NO3S and a molecular weight of 358.20 g/mol. Its IUPAC name is 2-bromo-4,6-difluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
PubChem CID55142423
Molecular FormulaC11H14BrF2NO3S
Molecular Weight358.20 g/mol
Exact Mass356.98
IUPAC Name2-bromo-4,6-difluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
SMILESCOCCCN(C)S(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C11H14BrF2NO3S/c1-15(4-3-5-18-2)19(16,17)11-9(12)6-8(13)7-10(11)14/h6-7H,3-5H2,1-2H3
InChIKeyVAZZFRQFBWWPGW-UHFFFAOYSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-bromo-4,6-difluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-4,6-difluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide (CID 55142423) is 2-bromo-4,6-difluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-4,6-difluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide is COCCCN(C)S(=O)(=O)c1c(F)cc(F)cc1Br.
What is the InChIKey of 2-bromo-4,6-difluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
The InChIKey is VAZZFRQFBWWPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2NO3S/c1-15(4-3-5-18-2)19(16,17)11-9(12)6-8(13)7-10(11)14/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-bromo-4,6-difluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
2-bromo-4,6-difluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide has a molecular weight of 358.20 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 55142423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).