1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine

C17H16FN3O3S — CID 163197631

IUPAC1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc[n+]([O-])c2)c1
InChIInChI=1S/C17H16FN3O3S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(11-13)25(23,24)14-5-4-8-20(22)12-14/h2-9,11-12,19H,10H2,1H3
InChIKeyBTIBAMQILJYGAO-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.88
Rot. Bonds5

About 1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine

1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 163197631) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine
PubChem CID163197631
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc[n+]([O-])c2)c1
InChIInChI=1S/C17H16FN3O3S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(11-13)25(23,24)14-5-4-8-20(22)12-14/h2-9,11-12,19H,10H2,1H3
InChIKeyBTIBAMQILJYGAO-UHFFFAOYSA-N
XLogP1.88
TPSA78.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine (CID 163197631) is 1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc[n+]([O-])c2)c1.
What is the InChIKey of 1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is BTIBAMQILJYGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(11-13)25(23,24)14-5-4-8-20(22)12-14/h2-9,11-12,19H,10H2,1H3.
What are the key properties of 1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 361.40 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 163197631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).