3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline

C14H14FNO2S — CID 81190113

IUPAC3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)Cc1cccc(F)c1
InChIInChI=1S/C14H14FNO2S/c1-10-5-6-13(16)8-14(10)19(17,18)9-11-3-2-4-12(15)7-11/h2-8H,9,16H2,1H3
InChIKeyPBHFZTXFAPXZAC-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.69
Rot. Bonds3

About 3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline

3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline (PubChem CID 81190113) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline
PubChem CID81190113
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)Cc1cccc(F)c1
InChIInChI=1S/C14H14FNO2S/c1-10-5-6-13(16)8-14(10)19(17,18)9-11-3-2-4-12(15)7-11/h2-8H,9,16H2,1H3
InChIKeyPBHFZTXFAPXZAC-UHFFFAOYSA-N
XLogP2.69
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile
CID 81190191
4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline
CID 81191026
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline
CID 81193314
4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
CID 81192384
5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 142402108
4-methyl-3-propylsulfonylaniline
CID 62589386
3-[(4-fluorophenyl)sulfonylmethyl]aniline
CID 43382293
5-amino-2-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 43256679
4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline
CID 81190784
N-(1-amino-2-methylpropan-2-yl)-1-(3-fluorophenyl)methanesulfonamide
CID 119975492
4-amino-N-[(3-fluorophenyl)methyl]-2-methoxybenzenesulfonamide
CID 43258744

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline (CID 81190113) is 3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline is Cc1ccc(N)cc1S(=O)(=O)Cc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline?
The InChIKey is PBHFZTXFAPXZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-10-5-6-13(16)8-14(10)19(17,18)9-11-3-2-4-12(15)7-11/h2-8H,9,16H2,1H3.
What are the key properties of 3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline?
3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline has a molecular weight of 279.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline is sourced from PubChem (CID 81190113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).