N-[4-(chloromethyl)phenyl]-2,4,6-trifluorobenzenesulfonamide

C13H9ClF3NO2S — CID 65030916

IUPACN-[4-(chloromethyl)phenyl]-2,4,6-trifluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCl)cc1)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H9ClF3NO2S/c14-7-8-1-3-10(4-2-8)18-21(19,20)13-11(16)5-9(15)6-12(13)17/h1-6,18H,7H2
InChIKeyLBGQXORJXOJQLQ-UHFFFAOYSA-N
MW335.73 g/mol
LogP3.64
Rot. Bonds4

About N-[4-(chloromethyl)phenyl]-2,4,6-trifluorobenzenesulfonamide

N-[4-(chloromethyl)phenyl]-2,4,6-trifluorobenzenesulfonamide (PubChem CID 65030916) has the molecular formula C13H9ClF3NO2S and a molecular weight of 335.73 g/mol. Its IUPAC name is N-[4-(chloromethyl)phenyl]-2,4,6-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)phenyl]-2,4,6-trifluorobenzenesulfonamide
PubChem CID65030916
Molecular FormulaC13H9ClF3NO2S
Molecular Weight335.73 g/mol
Exact Mass335.00
IUPAC NameN-[4-(chloromethyl)phenyl]-2,4,6-trifluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCl)cc1)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H9ClF3NO2S/c14-7-8-1-3-10(4-2-8)18-21(19,20)13-11(16)5-9(15)6-12(13)17/h1-6,18H,7H2
InChIKeyLBGQXORJXOJQLQ-UHFFFAOYSA-N
XLogP3.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.73
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-(chloromethyl)phenyl]-2,4,6-trifluorobenzenesulfonamide 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

2,4,6-trifluoro-N-[4-(hydroxymethyl)phenyl]benzenesulfonamide
CID 64794886
N-[4-(chloromethyl)phenyl]-2,4-difluorobenzenesulfonamide
CID 65030660
4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide
CID 65031117
[4-(chloromethyl)phenyl]sulfamic acid
CID 67380379
N-[4-(chloromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 65031273
2-bromo-4,6-difluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 40645404
N-(4-chloro-2-hydroxyphenyl)-2,4,6-trifluorobenzenesulfonamide
CID 81422193
2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide
CID 65030964
N-[4-(2-bromoethyl)phenyl]-2,4-difluorobenzenesulfonamide
CID 114296387
2,4,6-trifluoro-N-(2-methylpropyl)benzenesulfonamide
CID 47358735
5-bromo-N-[4-(chloromethyl)phenyl]thiophene-2-sulfonamide
CID 65031324
2,5-difluoro-N-[4-(hydroxymethyl)phenyl]benzenesulfonamide
CID 64792667

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)phenyl]-2,4,6-trifluorobenzenesulfonamide?
The IUPAC name of N-[4-(chloromethyl)phenyl]-2,4,6-trifluorobenzenesulfonamide (CID 65030916) is N-[4-(chloromethyl)phenyl]-2,4,6-trifluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(chloromethyl)phenyl]-2,4,6-trifluorobenzenesulfonamide?
The canonical SMILES for N-[4-(chloromethyl)phenyl]-2,4,6-trifluorobenzenesulfonamide is O=S(=O)(Nc1ccc(CCl)cc1)c1c(F)cc(F)cc1F.
What is the InChIKey of N-[4-(chloromethyl)phenyl]-2,4,6-trifluorobenzenesulfonamide?
The InChIKey is LBGQXORJXOJQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO2S/c14-7-8-1-3-10(4-2-8)18-21(19,20)13-11(16)5-9(15)6-12(13)17/h1-6,18H,7H2.
What are the key properties of N-[4-(chloromethyl)phenyl]-2,4,6-trifluorobenzenesulfonamide?
N-[4-(chloromethyl)phenyl]-2,4,6-trifluorobenzenesulfonamide has a molecular weight of 335.73 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)phenyl]-2,4,6-trifluorobenzenesulfonamide is sourced from PubChem (CID 65030916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).