N-benzyl-4-fluoro-N-pyridin-1-ium-2-ylbenzenesulfonamide

C18H16FN2O2S+ — CID 3619057

IUPACN-benzyl-4-fluoro-N-pyridin-1-ium-2-ylbenzenesulfonamide
SMILESO=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1)c1cccc[nH+]1
InChIInChI=1S/C18H15FN2O2S/c19-16-9-11-17(12-10-16)24(22,23)21(18-8-4-5-13-20-18)14-15-6-2-1-3-7-15/h1-13H,14H2/p+1
InChIKeyAWFHLWVOHRDJSL-UHFFFAOYSA-O
MW343.40 g/mol
LogP3.04
Rot. Bonds5

About N-benzyl-4-fluoro-N-pyridin-1-ium-2-ylbenzenesulfonamide

N-benzyl-4-fluoro-N-pyridin-1-ium-2-ylbenzenesulfonamide (PubChem CID 3619057) has the molecular formula C18H16FN2O2S+ and a molecular weight of 343.40 g/mol. Its IUPAC name is N-benzyl-4-fluoro-N-pyridin-1-ium-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-fluoro-N-pyridin-1-ium-2-ylbenzenesulfonamide
PubChem CID3619057
Molecular FormulaC18H16FN2O2S+
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC NameN-benzyl-4-fluoro-N-pyridin-1-ium-2-ylbenzenesulfonamide
SMILESO=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1)c1cccc[nH+]1
InChIInChI=1S/C18H15FN2O2S/c19-16-9-11-17(12-10-16)24(22,23)21(18-8-4-5-13-20-18)14-15-6-2-1-3-7-15/h1-13H,14H2/p+1
InChIKeyAWFHLWVOHRDJSL-UHFFFAOYSA-O
XLogP3.04
TPSA51.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide
CID 4753151
N-benzyl-4-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 46021763
N-benzyl-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 35766204
4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid
CID 67529306
N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 46152490
N-benzyl-4-fluoro-N-prop-2-enylbenzenesulfonamide
CID 112788088
2-[benzyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132633249
2-[benzyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132630768
propan-2-yl 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetate
CID 50894603
N-[(4-fluorophenyl)methyl]-3-methyl-N-phenylbenzenesulfonamide
CID 46023035
N-(4-fluorophenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 138798374
N-benzyl-4-fluoro-N-(1-phenylpyrazolo[3,4-b]pyridin-4-yl)benzenesulfonamide
CID 141025517

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-fluoro-N-pyridin-1-ium-2-ylbenzenesulfonamide?
The IUPAC name of N-benzyl-4-fluoro-N-pyridin-1-ium-2-ylbenzenesulfonamide (CID 3619057) is N-benzyl-4-fluoro-N-pyridin-1-ium-2-ylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-fluoro-N-pyridin-1-ium-2-ylbenzenesulfonamide?
The canonical SMILES for N-benzyl-4-fluoro-N-pyridin-1-ium-2-ylbenzenesulfonamide is O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1)c1cccc[nH+]1.
What is the InChIKey of N-benzyl-4-fluoro-N-pyridin-1-ium-2-ylbenzenesulfonamide?
The InChIKey is AWFHLWVOHRDJSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15FN2O2S/c19-16-9-11-17(12-10-16)24(22,23)21(18-8-4-5-13-20-18)14-15-6-2-1-3-7-15/h1-13H,14H2/p+1.
What are the key properties of N-benzyl-4-fluoro-N-pyridin-1-ium-2-ylbenzenesulfonamide?
N-benzyl-4-fluoro-N-pyridin-1-ium-2-ylbenzenesulfonamide has a molecular weight of 343.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-fluoro-N-pyridin-1-ium-2-ylbenzenesulfonamide is sourced from PubChem (CID 3619057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).