4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide

C14H12F3NO3S — CID 4204453

IUPAC4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C14H12F3NO3S/c1-21-10-3-5-11(6-4-10)22(19,20)18-8-9-2-7-12(15)14(17)13(9)16/h2-7,18H,8H2,1H3
InChIKeyDDYBZXXRENLFDE-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.59
Rot. Bonds5

About 4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide

4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide (PubChem CID 4204453) has the molecular formula C14H12F3NO3S and a molecular weight of 331.32 g/mol. Its IUPAC name is 4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
PubChem CID4204453
Molecular FormulaC14H12F3NO3S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC Name4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C14H12F3NO3S/c1-21-10-3-5-11(6-4-10)22(19,20)18-8-9-2-7-12(15)14(17)13(9)16/h2-7,18H,8H2,1H3
InChIKeyDDYBZXXRENLFDE-UHFFFAOYSA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 3477132
4-acetyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 3783005
N-[4-[(2,3,4-trifluorophenyl)methylsulfamoyl]phenyl]acetamide
CID 74226496
N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 3829600
4-methoxy-N-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]benzenesulfonamide
CID 141000162
N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 110780736
N-[(2-hydroxyphenyl)methyl]-4-methoxybenzenesulfonamide
CID 115753767
2,3,4,5,6-pentafluoro-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 3813246
4-fluoro-3-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 7574386
N-[(2,3-dimethylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 3830787
3-chloro-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 25039269
N-benzyl-4-methoxybenzenesulfonamide
CID 741351

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide (CID 4204453) is 4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of 4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
The InChIKey is DDYBZXXRENLFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3S/c1-21-10-3-5-11(6-4-10)22(19,20)18-8-9-2-7-12(15)14(17)13(9)16/h2-7,18H,8H2,1H3.
What are the key properties of 4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide has a molecular weight of 331.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 4204453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).