3-[[(3-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]methyl]pyridine

C15H14FN2O4S- — CID 126507991

IUPAC3-[[(3-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]methyl]pyridine
SMILESCOC(=O)c1ccc(CN(Cc2cccnc2)S(=O)[O-])cc1F
InChIInChI=1S/C15H15FN2O4S/c1-22-15(19)13-5-4-11(7-14(13)16)9-18(23(20)21)10-12-3-2-6-17-8-12/h2-8H,9-10H2,1H3,(H,20,21)/p-1
InChIKeyXGQSVVRPULUUOI-UHFFFAOYSA-M
MW337.35 g/mol
LogP1.80
Rot. Bonds6

About 3-[[(3-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]methyl]pyridine

3-[[(3-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]methyl]pyridine (PubChem CID 126507991) has the molecular formula C15H14FN2O4S- and a molecular weight of 337.35 g/mol. Its IUPAC name is 3-[[(3-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]methyl]pyridine.

Molecular Properties

Compound Name3-[[(3-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]methyl]pyridine
PubChem CID126507991
Molecular FormulaC15H14FN2O4S-
Molecular Weight337.35 g/mol
Exact Mass337.07
IUPAC Name3-[[(3-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]methyl]pyridine
SMILESCOC(=O)c1ccc(CN(Cc2cccnc2)S(=O)[O-])cc1F
InChIInChI=1S/C15H15FN2O4S/c1-22-15(19)13-5-4-11(7-14(13)16)9-18(23(20)21)10-12-3-2-6-17-8-12/h2-8H,9-10H2,1H3,(H,20,21)/p-1
InChIKeyXGQSVVRPULUUOI-UHFFFAOYSA-M
XLogP1.80
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate
CID 126507621
methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431
methyl 2-amino-5-(pyridin-3-ylmethyl)benzoate
CID 19381132
methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate
CID 107200721
methyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate
CID 107194183
methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749337
4-bromo-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 43401146
methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749430
methyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698624
1-(2-fluoro-4-methylphenyl)-2-pyridin-3-ylethanone
CID 115799155
methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749211
methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate
CID 113254568

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]methyl]pyridine?
The IUPAC name of 3-[[(3-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]methyl]pyridine (CID 126507991) is 3-[[(3-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]methyl]pyridine.
What is the SMILES notation for 3-[[(3-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]methyl]pyridine?
The canonical SMILES for 3-[[(3-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]methyl]pyridine is COC(=O)c1ccc(CN(Cc2cccnc2)S(=O)[O-])cc1F.
What is the InChIKey of 3-[[(3-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]methyl]pyridine?
The InChIKey is XGQSVVRPULUUOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15FN2O4S/c1-22-15(19)13-5-4-11(7-14(13)16)9-18(23(20)21)10-12-3-2-6-17-8-12/h2-8H,9-10H2,1H3,(H,20,21)/p-1.
What are the key properties of 3-[[(3-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]methyl]pyridine?
3-[[(3-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]methyl]pyridine has a molecular weight of 337.35 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]methyl]pyridine is sourced from PubChem (CID 126507991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).