N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide

C8H6BrClF3NO3S — CID 103193585

IUPACN-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide
SMILESO=S(=O)(CCl)Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C8H6BrClF3NO3S/c9-5-1-2-6(14-18(15,16)4-10)7(3-5)17-8(11,12)13/h1-3,14H,4H2
InChIKeyMXUCLICFACJPLI-UHFFFAOYSA-N
MW368.56 g/mol
LogP3.29
Rot. Bonds4

About N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide

N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide (PubChem CID 103193585) has the molecular formula C8H6BrClF3NO3S and a molecular weight of 368.56 g/mol. Its IUPAC name is N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide
PubChem CID103193585
Molecular FormulaC8H6BrClF3NO3S
Molecular Weight368.56 g/mol
Exact Mass366.89
IUPAC NameN-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide
SMILESO=S(=O)(CCl)Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C8H6BrClF3NO3S/c9-5-1-2-6(14-18(15,16)4-10)7(3-5)17-8(11,12)13/h1-3,14H,4H2
InChIKeyMXUCLICFACJPLI-UHFFFAOYSA-N
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbenzenesulfonamide
CID 3771585
4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline
CID 103193082
methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate
CID 103193251
4-bromo-N-(3,3-dimethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192792
4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
CID 103192759
4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 3855771
2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-methylpropanamide
CID 141430379
N-benzyl-4-bromo-2-(trifluoromethoxy)aniline
CID 103192753
2-amino-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbutanamide
CID 103193350
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propan-2-ylacetamide
CID 103193211
3-[4-bromo-2-(trifluoromethoxy)anilino]-N-methylpropanamide
CID 103193272
4-bromo-N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192902

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide?
The IUPAC name of N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide (CID 103193585) is N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide.
What is the SMILES notation for N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide?
The canonical SMILES for N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide is O=S(=O)(CCl)Nc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide?
The InChIKey is MXUCLICFACJPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClF3NO3S/c9-5-1-2-6(14-18(15,16)4-10)7(3-5)17-8(11,12)13/h1-3,14H,4H2.
What are the key properties of N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide?
N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide has a molecular weight of 368.56 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide is sourced from PubChem (CID 103193585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).