3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide

C14H16FN3O2S — CID 115421252

IUPAC3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)Cc2ccccn2)cc(N)c1F
InChIInChI=1S/C14H16FN3O2S/c1-10-7-12(8-13(16)14(10)15)21(19,20)18(2)9-11-5-3-4-6-17-11/h3-8H,9,16H2,1-2H3
InChIKeyXQNSOVQRROMEHJ-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.93
Rot. Bonds4

About 3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide

3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 115421252) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID115421252
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)Cc2ccccn2)cc(N)c1F
InChIInChI=1S/C14H16FN3O2S/c1-10-7-12(8-13(16)14(10)15)21(19,20)18(2)9-11-5-3-4-6-17-11/h3-8H,9,16H2,1-2H3
InChIKeyXQNSOVQRROMEHJ-UHFFFAOYSA-N
XLogP1.93
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.93
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-fluoro-N,3-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 110724645
3-amino-4-chloro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 43564918
3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 115421282
3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115421301
5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 61113797
3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 115421234
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 115421383
3-hydroxy-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 81259129
2-hydrazinyl-N-methyl-N-(pyridin-2-ylmethyl)pyridine-4-sulfonamide
CID 61004828
4-tert-butyl-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 110724675
4-amino-2,6-dibromo-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 43564889
2-bromo-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 47257761

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 115421252) is 3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide is Cc1cc(S(=O)(=O)N(C)Cc2ccccn2)cc(N)c1F.
What is the InChIKey of 3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is XQNSOVQRROMEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-10-7-12(8-13(16)14(10)15)21(19,20)18(2)9-11-5-3-4-6-17-11/h3-8H,9,16H2,1-2H3.
What are the key properties of 3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide?
3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 309.37 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 115421252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).