3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide

C14H16FN3O2S — CID 115421303

IUPAC3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCc2ccncc2)cc(N)c1F
InChIInChI=1S/C14H16FN3O2S/c1-10-8-12(9-13(16)14(10)15)21(19,20)18-7-4-11-2-5-17-6-3-11/h2-3,5-6,8-9,18H,4,7,16H2,1H3
InChIKeyWPKLHIHCLXEPEQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.63
Rot. Bonds5

About 3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide

3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide (PubChem CID 115421303) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
PubChem CID115421303
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCc2ccncc2)cc(N)c1F
InChIInChI=1S/C14H16FN3O2S/c1-10-8-12(9-13(16)14(10)15)21(19,20)18-7-4-11-2-5-17-6-3-11/h2-3,5-6,8-9,18H,4,7,16H2,1H3
InChIKeyWPKLHIHCLXEPEQ-UHFFFAOYSA-N
XLogP1.63
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 82844779
4-fluoro-2,6-dimethyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 107326770
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
5-amino-2-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 60914924
3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 115421229
3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421066
3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421126
3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515200
3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421409
3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 115421305
3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide
CID 106308683

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide (CID 115421303) is 3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide is Cc1cc(S(=O)(=O)NCCc2ccncc2)cc(N)c1F.
What is the InChIKey of 3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
The InChIKey is WPKLHIHCLXEPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-10-8-12(9-13(16)14(10)15)21(19,20)18-7-4-11-2-5-17-6-3-11/h2-3,5-6,8-9,18H,4,7,16H2,1H3.
What are the key properties of 3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide has a molecular weight of 309.37 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 115421303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).