3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide

C14H16FN3O2S — CID 115421229

IUPAC3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)c2ccncc2)cc(N)c1F
InChIInChI=1S/C14H16FN3O2S/c1-9-7-12(8-13(16)14(9)15)21(19,20)18-10(2)11-3-5-17-6-4-11/h3-8,10,18H,16H2,1-2H3
InChIKeyRFAMAWPDRKAJJS-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.15
Rot. Bonds4

About 3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide

3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide (PubChem CID 115421229) 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-(1-pyridin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide
PubChem CID115421229
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)c2ccncc2)cc(N)c1F
InChIInChI=1S/C14H16FN3O2S/c1-9-7-12(8-13(16)14(9)15)21(19,20)18-10(2)11-3-5-17-6-4-11/h3-8,10,18H,16H2,1-2H3
InChIKeyRFAMAWPDRKAJJS-UHFFFAOYSA-N
XLogP2.15
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.15
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

5-amino-2-fluoro-3-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 80628123
3-amino-4-fluoro-N-[1-(furan-2-yl)ethyl]-5-methylbenzenesulfonamide
CID 115421239
3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421448
5-amino-2,4-difluoro-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 43523979
3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 115421303
3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide
CID 114414737
3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide
CID 115421268
3-amino-5-chloro-2-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 114378879
2-hydrazinyl-N-(1-pyridin-4-ylethyl)pyridine-4-sulfonamide
CID 61003919
4-amino-2-chloro-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 43523987
2-chloro-N-(1-pyridin-4-ylethyl)pyridine-4-sulfonamide
CID 54895920
4-methoxy-2-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 110724539

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide (CID 115421229) is 3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide is Cc1cc(S(=O)(=O)NC(C)c2ccncc2)cc(N)c1F.
What is the InChIKey of 3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide?
The InChIKey is RFAMAWPDRKAJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-9-7-12(8-13(16)14(9)15)21(19,20)18-10(2)11-3-5-17-6-4-11/h3-8,10,18H,16H2,1-2H3.
What are the key properties of 3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide?
3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide has a molecular weight of 309.37 g/mol, XLogP of 2.15, 4 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-(1-pyridin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 115421229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).