3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide

C15H17FN2O2S — CID 115421305

IUPAC3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2cc(C)c(F)c(N)c2)c1
InChIInChI=1S/C15H17FN2O2S/c1-10-4-3-5-12(6-10)9-18-21(19,20)13-7-11(2)15(16)14(17)8-13/h3-8,18H,9,17H2,1-2H3
InChIKeyYAKWGLNBMLQNLJ-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.50
Rot. Bonds4

About 3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide

3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide (PubChem CID 115421305) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
PubChem CID115421305
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2cc(C)c(F)c(N)c2)c1
InChIInChI=1S/C15H17FN2O2S/c1-10-4-3-5-12(6-10)9-18-21(19,20)13-7-11(2)15(16)14(17)8-13/h3-8,18H,9,17H2,1-2H3
InChIKeyYAKWGLNBMLQNLJ-UHFFFAOYSA-N
XLogP2.50
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421126
3-amino-4-fluoro-5-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 115421074
4-amino-3-methoxy-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 81440806
3-amino-2-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 60902763
3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421409
3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421211
1-methyl-3-[(sulfamoylamino)methyl]benzene
CID 66917095
3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 115421303
3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 113306253
3-amino-4-fluoro-5-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333389
3-amino-4-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 43258739
N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide
CID 107234034

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide (CID 115421305) is 3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide is Cc1cccc(CNS(=O)(=O)c2cc(C)c(F)c(N)c2)c1.
What is the InChIKey of 3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide?
The InChIKey is YAKWGLNBMLQNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-10-4-3-5-12(6-10)9-18-21(19,20)13-7-11(2)15(16)14(17)8-13/h3-8,18H,9,17H2,1-2H3.
What are the key properties of 3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide?
3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide has a molecular weight of 308.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 115421305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).