4-(chloromethyl)-2-fluoro-N-methyl-N-(3-methylphenyl)benzenesulfonamide

C15H15ClFNO2S — CID 79177255

IUPAC4-(chloromethyl)-2-fluoro-N-methyl-N-(3-methylphenyl)benzenesulfonamide
SMILESCc1cccc(N(C)S(=O)(=O)c2ccc(CCl)cc2F)c1
InChIInChI=1S/C15H15ClFNO2S/c1-11-4-3-5-13(8-11)18(2)21(19,20)15-7-6-12(10-16)9-14(15)17/h3-9H,10H2,1-2H3
InChIKeyOETHWHNLIIJZEI-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.70
Rot. Bonds4

About 4-(chloromethyl)-2-fluoro-N-methyl-N-(3-methylphenyl)benzenesulfonamide

4-(chloromethyl)-2-fluoro-N-methyl-N-(3-methylphenyl)benzenesulfonamide (PubChem CID 79177255) has the molecular formula C15H15ClFNO2S and a molecular weight of 327.81 g/mol. Its IUPAC name is 4-(chloromethyl)-2-fluoro-N-methyl-N-(3-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(chloromethyl)-2-fluoro-N-methyl-N-(3-methylphenyl)benzenesulfonamide
PubChem CID79177255
Molecular FormulaC15H15ClFNO2S
Molecular Weight327.81 g/mol
Exact Mass327.05
IUPAC Name4-(chloromethyl)-2-fluoro-N-methyl-N-(3-methylphenyl)benzenesulfonamide
SMILESCc1cccc(N(C)S(=O)(=O)c2ccc(CCl)cc2F)c1
InChIInChI=1S/C15H15ClFNO2S/c1-11-4-3-5-13(8-11)18(2)21(19,20)15-7-6-12(10-16)9-14(15)17/h3-9H,10H2,1-2H3
InChIKeyOETHWHNLIIJZEI-UHFFFAOYSA-N
XLogP3.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-2-fluoro-N-methyl-N-(3-methylphenyl)benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-fluoro-N-methyl-N-(3-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-(chloromethyl)-2-fluoro-N-methyl-N-(3-methylphenyl)benzenesulfonamide (CID 79177255) is 4-(chloromethyl)-2-fluoro-N-methyl-N-(3-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-(chloromethyl)-2-fluoro-N-methyl-N-(3-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-(chloromethyl)-2-fluoro-N-methyl-N-(3-methylphenyl)benzenesulfonamide is Cc1cccc(N(C)S(=O)(=O)c2ccc(CCl)cc2F)c1.
What is the InChIKey of 4-(chloromethyl)-2-fluoro-N-methyl-N-(3-methylphenyl)benzenesulfonamide?
The InChIKey is OETHWHNLIIJZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO2S/c1-11-4-3-5-13(8-11)18(2)21(19,20)15-7-6-12(10-16)9-14(15)17/h3-9H,10H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-fluoro-N-methyl-N-(3-methylphenyl)benzenesulfonamide?
4-(chloromethyl)-2-fluoro-N-methyl-N-(3-methylphenyl)benzenesulfonamide has a molecular weight of 327.81 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-fluoro-N-methyl-N-(3-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 79177255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).