N-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide

C8H8ClF2NO2S — CID 65030893

IUPACN-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide
SMILESO=S(=O)(Nc1ccccc1CCl)C(F)F
InChIInChI=1S/C8H8ClF2NO2S/c9-5-6-3-1-2-4-7(6)12-15(13,14)8(10)11/h1-4,8,12H,5H2
InChIKeyMDITYTAAJWGJRC-UHFFFAOYSA-N
MW255.67 g/mol
LogP2.39
Rot. Bonds4

About N-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide

N-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 65030893) has the molecular formula C8H8ClF2NO2S and a molecular weight of 255.67 g/mol. Its IUPAC name is N-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide
PubChem CID65030893
Molecular FormulaC8H8ClF2NO2S
Molecular Weight255.67 g/mol
Exact Mass254.99
IUPAC NameN-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide
SMILESO=S(=O)(Nc1ccccc1CCl)C(F)F
InChIInChI=1S/C8H8ClF2NO2S/c9-5-6-3-1-2-4-7(6)12-15(13,14)8(10)11/h1-4,8,12H,5H2
InChIKeyMDITYTAAJWGJRC-UHFFFAOYSA-N
XLogP2.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.67
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide 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-(chloromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]aniline
CID 65027168
2-(difluoromethylsulfonylamino)benzenesulfonamide
CID 61132086
N-(2-cyanophenyl)-1,1-difluoromethanesulfonamide
CID 28607000
N-[2-(1-aminoethyl)phenyl]-1,1-difluoromethanesulfonamide
CID 43200301
N-[2-(chloromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 65030743
2-[2-(difluoromethylsulfonylamino)phenoxy]acetic acid
CID 63745528
2-(chloromethyl)-N-phosphorosoaniline
CID 118202190
1,1-difluoro-N-(3-hydroxy-2-methylphenyl)methanesulfonamide
CID 64792576
N-[2-(chloromethyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 65031301
4-bromo-2-chloro-N-[2-(chloromethyl)phenyl]benzenesulfonamide
CID 65031150
2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline
CID 106730989
2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106730988

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide (CID 65030893) is N-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide is O=S(=O)(Nc1ccccc1CCl)C(F)F.
What is the InChIKey of N-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide?
The InChIKey is MDITYTAAJWGJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2NO2S/c9-5-6-3-1-2-4-7(6)12-15(13,14)8(10)11/h1-4,8,12H,5H2.
What are the key properties of N-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide?
N-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 255.67 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 65030893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).