N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide

C14H19ClFNO3S — CID 106301387

IUPACN-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NC1(CCl)CCOCC1
InChIInChI=1S/C14H19ClFNO3S/c1-10-7-12(16)8-11(2)13(10)21(18,19)17-14(9-15)3-5-20-6-4-14/h7-8,17H,3-6,9H2,1-2H3
InChIKeyRGMLKPQYICGQKV-UHFFFAOYSA-N
MW335.83 g/mol
LogP2.51
Rot. Bonds4

About N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide

N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide (PubChem CID 106301387) has the molecular formula C14H19ClFNO3S and a molecular weight of 335.83 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide
PubChem CID106301387
Molecular FormulaC14H19ClFNO3S
Molecular Weight335.83 g/mol
Exact Mass335.08
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NC1(CCl)CCOCC1
InChIInChI=1S/C14H19ClFNO3S/c1-10-7-12(16)8-11(2)13(10)21(18,19)17-14(9-15)3-5-20-6-4-14/h7-8,17H,3-6,9H2,1-2H3
InChIKeyRGMLKPQYICGQKV-UHFFFAOYSA-N
XLogP2.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide 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

3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 81427405
2-(chloromethyl)-5-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 102920042
N-(2,3-dimethyloxolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 105661460
4-fluoro-2,6-dimethyl-N-(2-methyloxan-4-yl)benzenesulfonamide
CID 105751830
4-fluoro-2,6-dimethyl-N-(3-methyloxan-3-yl)benzenesulfonamide
CID 105796324
4-fluoro-2,6-dimethyl-N-[1-(oxan-4-yl)ethyl]benzenesulfonamide
CID 105808863
N-(4-chloro-1-methoxybutan-2-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 106158220
4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-2,6-dimethylbenzenesulfonamide
CID 106169951
N-(1-chloro-3-methylpentan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 106170161
N-(3-chloro-4-methoxybutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 106245452
4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylbenzenesulfonamide
CID 106297395
N-[4-(aminomethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 106297787

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide (CID 106301387) is N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide is Cc1cc(F)cc(C)c1S(=O)(=O)NC1(CCl)CCOCC1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide?
The InChIKey is RGMLKPQYICGQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO3S/c1-10-7-12(16)8-11(2)13(10)21(18,19)17-14(9-15)3-5-20-6-4-14/h7-8,17H,3-6,9H2,1-2H3.
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide?
N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide has a molecular weight of 335.83 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 106301387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).