1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine

C17H16FN3O2S — CID 25002632

IUPAC1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H16FN3O2S/c1-19-11-13-10-16(15-8-5-9-20-17(15)18)21(12-13)24(22,23)14-6-3-2-4-7-14/h2-10,12,19H,11H2,1H3
InChIKeyXQOWHKXCGOFLFD-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.65
Rot. Bonds5

About 1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine

1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 25002632) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID25002632
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H16FN3O2S/c1-19-11-13-10-16(15-8-5-9-20-17(15)18)21(12-13)24(22,23)14-6-3-2-4-7-14/h2-10,12,19H,11H2,1H3
InChIKeyXQOWHKXCGOFLFD-UHFFFAOYSA-N
XLogP2.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine (CID 25002632) is 1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is XQOWHKXCGOFLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-19-11-13-10-16(15-8-5-9-20-17(15)18)21(12-13)24(22,23)14-6-3-2-4-7-14/h2-10,12,19H,11H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 345.40 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 25002632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).