3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline

C14H14FNO3S — CID 115980924

IUPAC3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline
SMILESCOc1ccc(S(=O)(=O)Cc2cc(N)cc(F)c2)cc1
InChIInChI=1S/C14H14FNO3S/c1-19-13-2-4-14(5-3-13)20(17,18)9-10-6-11(15)8-12(16)7-10/h2-8H,9,16H2,1H3
InChIKeyNUZMDEKNQSVICT-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.39
Rot. Bonds4

About 3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline

3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline (PubChem CID 115980924) has the molecular formula C14H14FNO3S and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline
PubChem CID115980924
Molecular FormulaC14H14FNO3S
Molecular Weight295.34 g/mol
Exact Mass295.07
IUPAC Name3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline
SMILESCOc1ccc(S(=O)(=O)Cc2cc(N)cc(F)c2)cc1
InChIInChI=1S/C14H14FNO3S/c1-19-13-2-4-14(5-3-13)20(17,18)9-10-6-11(15)8-12(16)7-10/h2-8H,9,16H2,1H3
InChIKeyNUZMDEKNQSVICT-UHFFFAOYSA-N
XLogP2.39
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methoxyphenyl)sulfonylaniline
CID 516667
4-methoxy-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 755970
4-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 796476
2-Amino-6-(4-methoxyphenyl)sulfonyl-benzonitrile
CID 483451
N-(4-fluorophenyl)-2-methoxy-5-methylbenzenesulfonamide
CID 850025
N-(3,5-dimethylphenyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 935345
5-fluoro-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 2234557
2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline
CID 54576581
N-(4-fluoro-2,6-dimethylphenyl)-4-methoxybenzenesulfonamide
CID 118707082
N-[2-(4-fluorophenyl)phenyl]-4-methoxybenzenesulfonamide
CID 122184505
N-[2-(3-fluorophenyl)phenyl]-4-methoxybenzenesulfonamide
CID 122184512
N-[2-(3,4-difluorophenyl)phenyl]-4-methoxybenzenesulfonamide
CID 122184516

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline?
The IUPAC name of 3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline (CID 115980924) is 3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline?
The canonical SMILES for 3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline is COc1ccc(S(=O)(=O)Cc2cc(N)cc(F)c2)cc1.
What is the InChIKey of 3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline?
The InChIKey is NUZMDEKNQSVICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3S/c1-19-13-2-4-14(5-3-13)20(17,18)9-10-6-11(15)8-12(16)7-10/h2-8H,9,16H2,1H3.
What are the key properties of 3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline?
3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline has a molecular weight of 295.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 115980924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).