3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine

C15H14F2N2O4S — CID 126507379

IUPAC3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine
SMILESCOC(=O)c1ccc(CN(Cc2cncc(F)c2)S(=O)O)c(F)c1
InChIInChI=1S/C15H14F2N2O4S/c1-23-15(20)11-2-3-12(14(17)5-11)9-19(24(21)22)8-10-4-13(16)7-18-6-10/h2-7H,8-9H2,1H3,(H,21,22)
InChIKeyMXBVHOVLBSISOS-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.29
Rot. Bonds6

About 3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine

3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine (PubChem CID 126507379) has the molecular formula C15H14F2N2O4S and a molecular weight of 356.35 g/mol. Its IUPAC name is 3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine.

Molecular Properties

Compound Name3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine
PubChem CID126507379
Molecular FormulaC15H14F2N2O4S
Molecular Weight356.35 g/mol
Exact Mass356.06
IUPAC Name3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine
SMILESCOC(=O)c1ccc(CN(Cc2cncc(F)c2)S(=O)O)c(F)c1
InChIInChI=1S/C15H14F2N2O4S/c1-23-15(20)11-2-3-12(14(17)5-11)9-19(24(21)22)8-10-4-13(16)7-18-6-10/h2-7H,8-9H2,1H3,(H,21,22)
InChIKeyMXBVHOVLBSISOS-UHFFFAOYSA-N
XLogP2.29
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine?
The IUPAC name of 3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine (CID 126507379) is 3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine.
What is the SMILES notation for 3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine?
The canonical SMILES for 3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine is COC(=O)c1ccc(CN(Cc2cncc(F)c2)S(=O)O)c(F)c1.
What is the InChIKey of 3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine?
The InChIKey is MXBVHOVLBSISOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O4S/c1-23-15(20)11-2-3-12(14(17)5-11)9-19(24(21)22)8-10-4-13(16)7-18-6-10/h2-7H,8-9H2,1H3,(H,21,22).
What are the key properties of 3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine?
3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine has a molecular weight of 356.35 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine is sourced from PubChem (CID 126507379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).