[5-(2-fluorophenyl)-1-methyl-1-pyridin-3-ylsulfonylpyrrol-1-ium-3-yl]methanamine

C17H17FN3O2S+ — CID 75409809

IUPAC[5-(2-fluorophenyl)-1-methyl-1-pyridin-3-ylsulfonylpyrrol-1-ium-3-yl]methanamine
SMILESC[N+]1(S(=O)(=O)c2cccnc2)C=C(CN)C=C1c1ccccc1F
InChIInChI=1S/C17H17FN3O2S/c1-21(24(22,23)14-5-4-8-20-11-14)12-13(10-19)9-17(21)15-6-2-3-7-16(15)18/h2-9,11-12H,10,19H2,1H3/q+1
InChIKeyCXCZEHHRFNDNHR-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.25
Rot. Bonds4

About [5-(2-fluorophenyl)-1-methyl-1-pyridin-3-ylsulfonylpyrrol-1-ium-3-yl]methanamine

[5-(2-fluorophenyl)-1-methyl-1-pyridin-3-ylsulfonylpyrrol-1-ium-3-yl]methanamine (PubChem CID 75409809) has the molecular formula C17H17FN3O2S+ and a molecular weight of 346.41 g/mol. Its IUPAC name is [5-(2-fluorophenyl)-1-methyl-1-pyridin-3-ylsulfonylpyrrol-1-ium-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2-fluorophenyl)-1-methyl-1-pyridin-3-ylsulfonylpyrrol-1-ium-3-yl]methanamine
PubChem CID75409809
Molecular FormulaC17H17FN3O2S+
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name[5-(2-fluorophenyl)-1-methyl-1-pyridin-3-ylsulfonylpyrrol-1-ium-3-yl]methanamine
SMILESC[N+]1(S(=O)(=O)c2cccnc2)C=C(CN)C=C1c1ccccc1F
InChIInChI=1S/C17H17FN3O2S/c1-21(24(22,23)14-5-4-8-20-11-14)12-13(10-19)9-17(21)15-6-2-3-7-16(15)18/h2-9,11-12H,10,19H2,1H3/q+1
InChIKeyCXCZEHHRFNDNHR-UHFFFAOYSA-N
XLogP2.25
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [5-(2-fluorophenyl)-1-methyl-1-pyridin-3-ylsulfonylpyrrol-1-ium-3-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N,N-dimethylmethanamine;hydrochloride
CID 175666290
4-(2-fluorophenyl)-5-pyridin-3-ylsulfonylthiophene-2-carbaldehyde
CID 86631591
pyridine-3-sulfonamide;hydrochloride
CID 67156649
CID 118692694
CID 118692694
3-(benzenesulfonyl)pyridine
CID 5147032
5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrole-3-carbonitrile
CID 141403376
3-(2-fluorophenyl)-4-methylpyridine
CID 46313062
N-(4-aminobutyl)pyridine-3-sulfonamide
CID 60893787
N-(3-amino-2,2-dimethylpropyl)pyridine-3-sulfonamide
CID 115365958
[4-cyclopropyl-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanol
CID 178134549
3-[2-(2-fluorophenyl)azetidin-1-yl]sulfonylpyridine
CID 71978636
N-(1-amino-3-methylpentan-3-yl)pyridine-3-sulfonamide
CID 114152612

Frequently Asked Questions

What is the IUPAC name of [5-(2-fluorophenyl)-1-methyl-1-pyridin-3-ylsulfonylpyrrol-1-ium-3-yl]methanamine?
The IUPAC name of [5-(2-fluorophenyl)-1-methyl-1-pyridin-3-ylsulfonylpyrrol-1-ium-3-yl]methanamine (CID 75409809) is [5-(2-fluorophenyl)-1-methyl-1-pyridin-3-ylsulfonylpyrrol-1-ium-3-yl]methanamine.
What is the SMILES notation for [5-(2-fluorophenyl)-1-methyl-1-pyridin-3-ylsulfonylpyrrol-1-ium-3-yl]methanamine?
The canonical SMILES for [5-(2-fluorophenyl)-1-methyl-1-pyridin-3-ylsulfonylpyrrol-1-ium-3-yl]methanamine is C[N+]1(S(=O)(=O)c2cccnc2)C=C(CN)C=C1c1ccccc1F.
What is the InChIKey of [5-(2-fluorophenyl)-1-methyl-1-pyridin-3-ylsulfonylpyrrol-1-ium-3-yl]methanamine?
The InChIKey is CXCZEHHRFNDNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN3O2S/c1-21(24(22,23)14-5-4-8-20-11-14)12-13(10-19)9-17(21)15-6-2-3-7-16(15)18/h2-9,11-12H,10,19H2,1H3/q+1.
What are the key properties of [5-(2-fluorophenyl)-1-methyl-1-pyridin-3-ylsulfonylpyrrol-1-ium-3-yl]methanamine?
[5-(2-fluorophenyl)-1-methyl-1-pyridin-3-ylsulfonylpyrrol-1-ium-3-yl]methanamine has a molecular weight of 346.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluorophenyl)-1-methyl-1-pyridin-3-ylsulfonylpyrrol-1-ium-3-yl]methanamine is sourced from PubChem (CID 75409809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).