[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl methanesulfonate

C15H17FN2O4S — CID 59184646

IUPAC[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl methanesulfonate
SMILESCOc1ccc(CNc2cc(COS(C)(=O)=O)cc(F)n2)cc1
InChIInChI=1S/C15H17FN2O4S/c1-21-13-5-3-11(4-6-13)9-17-15-8-12(7-14(16)18-15)10-22-23(2,19)20/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyZSMGAKZYFUWOGC-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.32
Rot. Bonds7

About [2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl methanesulfonate

[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl methanesulfonate (PubChem CID 59184646) has the molecular formula C15H17FN2O4S and a molecular weight of 340.38 g/mol. Its IUPAC name is [2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl methanesulfonate
PubChem CID59184646
Molecular FormulaC15H17FN2O4S
Molecular Weight340.38 g/mol
Exact Mass340.09
IUPAC Name[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl methanesulfonate
SMILESCOc1ccc(CNc2cc(COS(C)(=O)=O)cc(F)n2)cc1
InChIInChI=1S/C15H17FN2O4S/c1-21-13-5-3-11(4-6-13)9-17-15-8-12(7-14(16)18-15)10-22-23(2,19)20/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyZSMGAKZYFUWOGC-UHFFFAOYSA-N
XLogP2.32
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[6-[(4-methoxyphenyl)methylamino]pyridazin-3-yl]methanesulfonamide
CID 113041801
3,4,5-trifluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 62809233
6-N-ethyl-4-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 80785216
5-fluoro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 61311584
N-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline
CID 170160231
1-[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]ethanol
CID 142781414
3-(dimethylsulfamoylamino)-6-[(4-methoxyphenyl)methylamino]pyridazine
CID 113041805
3-N-(4-methoxyphenyl)-6-N-[(4-methoxyphenyl)methyl]pyridazine-3,6-diamine
CID 101161568
6-chloro-2-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 118937016
4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770439
6-chloro-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767088
[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate
CID 86705334

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl methanesulfonate?
The IUPAC name of [2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl methanesulfonate (CID 59184646) is [2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl methanesulfonate.
What is the SMILES notation for [2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl methanesulfonate?
The canonical SMILES for [2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl methanesulfonate is COc1ccc(CNc2cc(COS(C)(=O)=O)cc(F)n2)cc1.
What is the InChIKey of [2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl methanesulfonate?
The InChIKey is ZSMGAKZYFUWOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O4S/c1-21-13-5-3-11(4-6-13)9-17-15-8-12(7-14(16)18-15)10-22-23(2,19)20/h3-8H,9-10H2,1-2H3,(H,17,18).
What are the key properties of [2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl methanesulfonate?
[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl methanesulfonate has a molecular weight of 340.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl methanesulfonate is sourced from PubChem (CID 59184646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).