N-(3-chloro-4-methoxybutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide

C13H19ClFNO3S — CID 106245452

IUPACN-(3-chloro-4-methoxybutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCOCC(Cl)CCNS(=O)(=O)c1c(C)cc(F)cc1C
InChIInChI=1S/C13H19ClFNO3S/c1-9-6-12(15)7-10(2)13(9)20(17,18)16-5-4-11(14)8-19-3/h6-7,11,16H,4-5,8H2,1-3H3
InChIKeyZTGUIAVQFJRBBF-UHFFFAOYSA-N
MW323.82 g/mol
LogP2.36
Rot. Bonds7

About N-(3-chloro-4-methoxybutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide

N-(3-chloro-4-methoxybutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide (PubChem CID 106245452) has the molecular formula C13H19ClFNO3S and a molecular weight of 323.82 g/mol. Its IUPAC name is N-(3-chloro-4-methoxybutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxybutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
PubChem CID106245452
Molecular FormulaC13H19ClFNO3S
Molecular Weight323.82 g/mol
Exact Mass323.08
IUPAC NameN-(3-chloro-4-methoxybutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCOCC(Cl)CCNS(=O)(=O)c1c(C)cc(F)cc1C
InChIInChI=1S/C13H19ClFNO3S/c1-9-6-12(15)7-10(2)13(9)20(17,18)16-5-4-11(14)8-19-3/h6-7,11,16H,4-5,8H2,1-3H3
InChIKeyZTGUIAVQFJRBBF-UHFFFAOYSA-N
XLogP2.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloropropyl)-4-fluoro-2-methylbenzenesulfonamide
CID 28347450
N-(3-chloropropyl)-5-fluoro-2-methylbenzenesulfonamide
CID 43344386
N-(2-chloro-3-methoxypropyl)-5-fluoro-2-methylbenzenesulfonamide
CID 65030694
N-(2-chloro-3-methoxypropyl)-4-fluoro-2-methylbenzenesulfonamide
CID 65031154
N-(2-chloro-3-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 65031304
N-(3-chlorobutyl)-5-fluoro-2-methylbenzenesulfonamide
CID 65032290
N-(3-chlorobutyl)-4-fluoro-2-methylbenzenesulfonamide
CID 65032744
N-[2-(2-chloroethoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 65033468
N-[2-(2-chloroethoxy)ethyl]-5-fluoro-2-methylbenzenesulfonamide
CID 65033798
5-(chloromethyl)-3-fluoro-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 65755482
N-(4-chloro-2-methylbutyl)-4-fluoro-2-methylbenzenesulfonamide
CID 66089490
N-(4-chloro-2-methylbutyl)-5-fluoro-2-methylbenzenesulfonamide
CID 66092511

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxybutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
The IUPAC name of N-(3-chloro-4-methoxybutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide (CID 106245452) is N-(3-chloro-4-methoxybutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-methoxybutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-methoxybutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide is COCC(Cl)CCNS(=O)(=O)c1c(C)cc(F)cc1C.
What is the InChIKey of N-(3-chloro-4-methoxybutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
The InChIKey is ZTGUIAVQFJRBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO3S/c1-9-6-12(15)7-10(2)13(9)20(17,18)16-5-4-11(14)8-19-3/h6-7,11,16H,4-5,8H2,1-3H3.
What are the key properties of N-(3-chloro-4-methoxybutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
N-(3-chloro-4-methoxybutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide has a molecular weight of 323.82 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxybutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 106245452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).