N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluoro-4-methoxybenzenesulfonamide

C17H20FNO4S — CID 30867131

IUPACN-[2-(3,5-dimethylphenoxy)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCOc2cc(C)cc(C)c2)cc1F
InChIInChI=1S/C17H20FNO4S/c1-12-8-13(2)10-14(9-12)23-7-6-19-24(20,21)15-4-5-17(22-3)16(18)11-15/h4-5,8-11,19H,6-7H2,1-3H3
InChIKeyBARKZAIMMBOWAX-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.81
Rot. Bonds7

About N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluoro-4-methoxybenzenesulfonamide

N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 30867131) has the molecular formula C17H20FNO4S and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenoxy)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID30867131
Molecular FormulaC17H20FNO4S
Molecular Weight353.42 g/mol
Exact Mass353.11
IUPAC NameN-[2-(3,5-dimethylphenoxy)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCOc2cc(C)cc(C)c2)cc1F
InChIInChI=1S/C17H20FNO4S/c1-12-8-13(2)10-14(9-12)23-7-6-19-24(20,21)15-4-5-17(22-3)16(18)11-15/h4-5,8-11,19H,6-7H2,1-3H3
InChIKeyBARKZAIMMBOWAX-UHFFFAOYSA-N
XLogP2.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-Trimethyl-N-(2,2,2-trifluoro-1-phenoxymethylethyl)-benzenesulfonamide
CID 25168896
4-Methoxy-N-(3-phenylpropyl)benzenesulfonamide
CID 1718316
4-{2-[(methylsulfonyl)amino]ethoxy}-N-(2-phenoxyethyl)benzenesulfonamide
CID 4919376
N-(benzenesulfonyl)-2-(3-methylphenoxy)acetamide
CID 765609
4-ethoxy-N-(2-methoxyethyl)-3-methylbenzenesulfonamide
CID 2224391
4-methoxy-3-methyl-N-(2-phenoxyethyl)benzenesulfonamide
CID 2231172
N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 90656557
N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylbenzenesulfonamide
CID 2194885
2-(2-Fluorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2528367
3-cyano-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide
CID 8320968
N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 841713
N-[(E)-2-hydroxy-4-phenylbut-3-enyl]-4-methoxybenzenesulfonamide
CID 67568836

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluoro-4-methoxybenzenesulfonamide (CID 30867131) is N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCOc2cc(C)cc(C)c2)cc1F.
What is the InChIKey of N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is BARKZAIMMBOWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO4S/c1-12-8-13(2)10-14(9-12)23-7-6-19-24(20,21)15-4-5-17(22-3)16(18)11-15/h4-5,8-11,19H,6-7H2,1-3H3.
What are the key properties of N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 353.42 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 30867131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).