3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzenesulfonamide

C12H16FN3O2S — CID 114694533

IUPAC3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC2=CCNCC2)c(F)c1
InChIInChI=1S/C12H16FN3O2S/c13-11-7-10(19(14,17)18)1-2-12(11)16-8-9-3-5-15-6-4-9/h1-3,7,15-16H,4-6,8H2,(H2,14,17,18)
InChIKeyXPCLYWXAZHNBOP-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.80
Rot. Bonds4

About 3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzenesulfonamide

3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzenesulfonamide (PubChem CID 114694533) has the molecular formula C12H16FN3O2S and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzenesulfonamide
PubChem CID114694533
Molecular FormulaC12H16FN3O2S
Molecular Weight285.34 g/mol
Exact Mass285.09
IUPAC Name3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC2=CCNCC2)c(F)c1
InChIInChI=1S/C12H16FN3O2S/c13-11-7-10(19(14,17)18)1-2-12(11)16-8-9-3-5-15-6-4-9/h1-3,7,15-16H,4-6,8H2,(H2,14,17,18)
InChIKeyXPCLYWXAZHNBOP-UHFFFAOYSA-N
XLogP0.80
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzenesulfonamide (CID 114694533) is 3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzenesulfonamide is NS(=O)(=O)c1ccc(NCC2=CCNCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzenesulfonamide?
The InChIKey is XPCLYWXAZHNBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2S/c13-11-7-10(19(14,17)18)1-2-12(11)16-8-9-3-5-15-6-4-9/h1-3,7,15-16H,4-6,8H2,(H2,14,17,18).
What are the key properties of 3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzenesulfonamide?
3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzenesulfonamide has a molecular weight of 285.34 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 114694533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).