4-(bromomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide

C13H9BrF3NO2S — CID 65482623

IUPAC4-(bromomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(F)c(F)c(F)c1)c1ccc(CBr)cc1
InChIInChI=1S/C13H9BrF3NO2S/c14-7-8-1-3-10(4-2-8)21(19,20)18-9-5-11(15)13(17)12(16)6-9/h1-6,18H,7H2
InChIKeyXHZARSNOAOVCHB-UHFFFAOYSA-N
MW380.19 g/mol
LogP3.80
Rot. Bonds4

About 4-(bromomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide

4-(bromomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide (PubChem CID 65482623) has the molecular formula C13H9BrF3NO2S and a molecular weight of 380.19 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide
PubChem CID65482623
Molecular FormulaC13H9BrF3NO2S
Molecular Weight380.19 g/mol
Exact Mass378.95
IUPAC Name4-(bromomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(F)c(F)c(F)c1)c1ccc(CBr)cc1
InChIInChI=1S/C13H9BrF3NO2S/c14-7-8-1-3-10(4-2-8)21(19,20)18-9-5-11(15)13(17)12(16)6-9/h1-6,18H,7H2
InChIKeyXHZARSNOAOVCHB-UHFFFAOYSA-N
XLogP3.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-N-(3-fluoro-4-hydroxyphenyl)benzenesulfonamide
CID 65480451
N-[4-(bromomethyl)phenyl]-4-fluorobenzenesulfonamide
CID 18629013
4-(bromomethyl)-N-(2,4-difluorophenyl)benzenesulfonamide
CID 65481199
4-(bromomethyl)-N-(4-bromophenyl)benzenesulfonamide
CID 65480206
4-bromo-N-[4-(bromomethyl)phenyl]benzenesulfonamide
CID 113271541
4-methoxy-N-(3,4,5-trifluorophenyl)benzenesulfonamide
CID 3876115
4-(bromomethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 65481186
4-(bromomethyl)-N-(2-fluoro-4-methylphenyl)benzenesulfonamide
CID 65480207
N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide
CID 114296663
N-(3,5-difluorophenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 60822038
4-(bromomethyl)-N-(4-fluoro-2-iodophenyl)benzenesulfonamide
CID 79771301
4-(bromomethyl)-N-(2,4,6-tribromophenyl)benzenesulfonamide
CID 65481192

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide (CID 65482623) is 4-(bromomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide is O=S(=O)(Nc1cc(F)c(F)c(F)c1)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide?
The InChIKey is XHZARSNOAOVCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO2S/c14-7-8-1-3-10(4-2-8)21(19,20)18-9-5-11(15)13(17)12(16)6-9/h1-6,18H,7H2.
What are the key properties of 4-(bromomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide?
4-(bromomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide has a molecular weight of 380.19 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide is sourced from PubChem (CID 65482623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).