N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide

C15H14F3NO3S — CID 113102526

IUPACN-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCOc2ccc(F)c(F)c2)ccc1F
InChIInChI=1S/C15H14F3NO3S/c1-10-8-12(3-5-13(10)16)23(20,21)19-6-7-22-11-2-4-14(17)15(18)9-11/h2-5,8-9,19H,6-7H2,1H3
InChIKeyPXSMEMZLMHRFTI-UHFFFAOYSA-N
MW345.34 g/mol
LogP2.77
Rot. Bonds6

About N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide

N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 113102526) has the molecular formula C15H14F3NO3S and a molecular weight of 345.34 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID113102526
Molecular FormulaC15H14F3NO3S
Molecular Weight345.34 g/mol
Exact Mass345.06
IUPAC NameN-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCOc2ccc(F)c(F)c2)ccc1F
InChIInChI=1S/C15H14F3NO3S/c1-10-8-12(3-5-13(10)16)23(20,21)19-6-7-22-11-2-4-14(17)15(18)9-11/h2-5,8-9,19H,6-7H2,1H3
InChIKeyPXSMEMZLMHRFTI-UHFFFAOYSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 113099147
N-[2-(3,4-difluorophenoxy)ethyl]benzenesulfonamide
CID 113102513
N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 113100790
4-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methylbenzenesulfonamide
CID 113102776
4-chloro-N-[2-(3-chlorophenoxy)ethyl]-3-methylbenzenesulfonamide
CID 113099484
4-amino-N-[2-(3,4-dimethylphenoxy)ethyl]benzenesulfonamide
CID 9157907
N-[(4-ethoxyphenyl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 95970982
3,4-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 30366037
4-fluoro-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide
CID 3127035
4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120715824
4-fluoro-3-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 7314460
4-fluoro-3-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide
CID 110660652

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide (CID 113102526) is N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCOc2ccc(F)c(F)c2)ccc1F.
What is the InChIKey of N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is PXSMEMZLMHRFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3S/c1-10-8-12(3-5-13(10)16)23(20,21)19-6-7-22-11-2-4-14(17)15(18)9-11/h2-5,8-9,19H,6-7H2,1H3.
What are the key properties of N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 345.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 113102526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).