1-[6-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridinyl]-N-methylmethanimine

C17H17ClFN3O2S — CID 123839046

IUPAC1-[6-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridinyl]-N-methylmethanimine
SMILESC/N=C/c1cccc(N2CCC(S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIInChI=1S/C17H17ClFN3O2S/c1-20-10-13-3-2-4-17(21-13)22-8-7-14(11-22)25(23,24)16-6-5-12(19)9-15(16)18/h2-6,9-10,14H,7-8,11H2,1H3/b20-10+
InChIKeyVZQNDVHNHOOCMX-KEBDBYFISA-N
MW381.86 g/mol
LogP2.98
Rot. Bonds4

About 1-[6-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridinyl]-N-methylmethanimine

1-[6-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridinyl]-N-methylmethanimine (PubChem CID 123839046) has the molecular formula C17H17ClFN3O2S and a molecular weight of 381.86 g/mol. Its IUPAC name is 1-[6-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridinyl]-N-methylmethanimine.

Molecular Properties

Compound Name1-[6-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridinyl]-N-methylmethanimine
PubChem CID123839046
Molecular FormulaC17H17ClFN3O2S
Molecular Weight381.86 g/mol
Exact Mass381.07
IUPAC Name1-[6-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridinyl]-N-methylmethanimine
SMILESC/N=C/c1cccc(N2CCC(S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIInChI=1S/C17H17ClFN3O2S/c1-20-10-13-3-2-4-17(21-13)22-8-7-14(11-22)25(23,24)16-6-5-12(19)9-15(16)18/h2-6,9-10,14H,7-8,11H2,1H3/b20-10+
InChIKeyVZQNDVHNHOOCMX-KEBDBYFISA-N
XLogP2.98
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridinyl]-N-methylmethanimine?
The IUPAC name of 1-[6-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridinyl]-N-methylmethanimine (CID 123839046) is 1-[6-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridinyl]-N-methylmethanimine.
What is the SMILES notation for 1-[6-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridinyl]-N-methylmethanimine?
The canonical SMILES for 1-[6-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridinyl]-N-methylmethanimine is C/N=C/c1cccc(N2CCC(S(=O)(=O)c3ccc(F)cc3Cl)C2)n1.
What is the InChIKey of 1-[6-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridinyl]-N-methylmethanimine?
The InChIKey is VZQNDVHNHOOCMX-KEBDBYFISA-N. The full InChI is InChI=1S/C17H17ClFN3O2S/c1-20-10-13-3-2-4-17(21-13)22-8-7-14(11-22)25(23,24)16-6-5-12(19)9-15(16)18/h2-6,9-10,14H,7-8,11H2,1H3/b20-10+.
What are the key properties of 1-[6-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridinyl]-N-methylmethanimine?
1-[6-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridinyl]-N-methylmethanimine has a molecular weight of 381.86 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridinyl]-N-methylmethanimine is sourced from PubChem (CID 123839046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).