3-amino-4-fluoro-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide

C14H16FN3O2S — CID 107325579

IUPAC3-amino-4-fluoro-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)NCc1cccnc1
InChIInChI=1S/C14H16FN3O2S/c1-9-6-12(15)13(16)10(2)14(9)21(19,20)18-8-11-4-3-5-17-7-11/h3-7,18H,8,16H2,1-2H3
InChIKeyKWFNEWKKGZKLBQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.90
Rot. Bonds4

About 3-amino-4-fluoro-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide

3-amino-4-fluoro-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 107325579) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-amino-4-fluoro-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID107325579
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name3-amino-4-fluoro-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)NCc1cccnc1
InChIInChI=1S/C14H16FN3O2S/c1-9-6-12(15)13(16)10(2)14(9)21(19,20)18-8-11-4-3-5-17-7-11/h3-7,18H,8,16H2,1-2H3
InChIKeyKWFNEWKKGZKLBQ-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
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-2,6-difluoro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 60984178
2-amino-3,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 103171067
5-amino-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 59436024
3-amino-4-fluoro-2,6-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 107325827
4-chloro-2-fluoro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 26947494
5-amino-2-methoxy-4-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 79961726
4-amino-2,6-difluoro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114698255
5-chloro-2-methoxy-3-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110758481
4-amino-2,6-dimethyl-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114698288
5-amino-2-methyl-3-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 79896289
5-fluoro-2-(methylaminomethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 106030781
7-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758904

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 107325579) is 3-amino-4-fluoro-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide is Cc1cc(F)c(N)c(C)c1S(=O)(=O)NCc1cccnc1.
What is the InChIKey of 3-amino-4-fluoro-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is KWFNEWKKGZKLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-9-6-12(15)13(16)10(2)14(9)21(19,20)18-8-11-4-3-5-17-7-11/h3-7,18H,8,16H2,1-2H3.
What are the key properties of 3-amino-4-fluoro-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
3-amino-4-fluoro-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 309.37 g/mol, XLogP of 1.90, 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-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 107325579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).