N-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide

C11H14BrClFNO2S — CID 116816604

IUPACN-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide
SMILESCc1cc(Br)c(F)cc1NS(=O)(=O)CCCCCl
InChIInChI=1S/C11H14BrClFNO2S/c1-8-6-9(12)10(14)7-11(8)15-18(16,17)5-3-2-4-13/h6-7,15H,2-5H2,1H3
InChIKeySMPISACGDMZFKY-UHFFFAOYSA-N
MW358.66 g/mol
LogP3.66
Rot. Bonds6

About N-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide

N-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide (PubChem CID 116816604) has the molecular formula C11H14BrClFNO2S and a molecular weight of 358.66 g/mol. Its IUPAC name is N-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide
PubChem CID116816604
Molecular FormulaC11H14BrClFNO2S
Molecular Weight358.66 g/mol
Exact Mass356.96
IUPAC NameN-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide
SMILESCc1cc(Br)c(F)cc1NS(=O)(=O)CCCCCl
InChIInChI=1S/C11H14BrClFNO2S/c1-8-6-9(12)10(14)7-11(8)15-18(16,17)5-3-2-4-13/h6-7,15H,2-5H2,1H3
InChIKeySMPISACGDMZFKY-UHFFFAOYSA-N
XLogP3.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.66
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-4-fluoro-2-methylphenyl)propane-1-sulfonamide
CID 107592659
N-(2-bromo-5-chloro-4-methylphenyl)-4-chlorobutane-1-sulfonamide
CID 116816507
N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106087809
N-(4-bromo-3-fluorophenyl)-4-chlorobutane-1-sulfonamide
CID 116816273
N-(2-bromo-5-chloro-4-methylphenyl)-3-chloropropane-1-sulfonamide
CID 104725031
4-chloro-N-(2,4-difluorophenyl)butane-1-sulfonamide
CID 116815122
N-(4-bromo-2,5-difluorophenyl)-4-hydroxybutane-1-sulfonamide
CID 114135993
4-chloro-N-(2,6-dibromo-4-methylphenyl)butane-1-sulfonamide
CID 116814857
4-chloro-N-(5-chloro-2-fluorophenyl)butane-1-sulfonamide
CID 116815061
4-chloro-N-(2,4-dibromophenyl)butane-1-sulfonamide
CID 116815572
N-(5-bromo-4-fluoro-2-methylphenyl)-5-chloropentanamide
CID 107591745
4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide
CID 116816137

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide?
The IUPAC name of N-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide (CID 116816604) is N-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide.
What is the SMILES notation for N-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide?
The canonical SMILES for N-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide is Cc1cc(Br)c(F)cc1NS(=O)(=O)CCCCCl.
What is the InChIKey of N-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide?
The InChIKey is SMPISACGDMZFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClFNO2S/c1-8-6-9(12)10(14)7-11(8)15-18(16,17)5-3-2-4-13/h6-7,15H,2-5H2,1H3.
What are the key properties of N-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide?
N-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide has a molecular weight of 358.66 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide is sourced from PubChem (CID 116816604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).