5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluoro-3-methylphenyl)pyridine

C24H22FN2O5S- — CID 67278983

IUPAC5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluoro-3-methylphenyl)pyridine
SMILESCc1cc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)[O-])cn2)ccc1F
InChIInChI=1S/C24H23FN2O5S/c1-15-12-16(8-10-20(15)25)21-11-9-17(13-26-21)27(33(30)31)22-6-2-5-19-18(22)4-3-7-23(19)32-14-24(28)29/h3-4,7-13,22H,2,5-6,14H2,1H3,(H,28,29)(H,30,31)/p-1
InChIKeyXGEBPMQDEZIZRI-UHFFFAOYSA-M
MW469.51 g/mol
LogP4.34
Rot. Bonds7

About 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluoro-3-methylphenyl)pyridine

5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluoro-3-methylphenyl)pyridine (PubChem CID 67278983) has the molecular formula C24H22FN2O5S- and a molecular weight of 469.51 g/mol. Its IUPAC name is 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluoro-3-methylphenyl)pyridine.

Molecular Properties

Compound Name5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluoro-3-methylphenyl)pyridine
PubChem CID67278983
Molecular FormulaC24H22FN2O5S-
Molecular Weight469.51 g/mol
Exact Mass469.12
IUPAC Name5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluoro-3-methylphenyl)pyridine
SMILESCc1cc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)[O-])cn2)ccc1F
InChIInChI=1S/C24H23FN2O5S/c1-15-12-16(8-10-20(15)25)21-11-9-17(13-26-21)27(33(30)31)22-6-2-5-19-18(22)4-3-7-23(19)32-14-24(28)29/h3-4,7-13,22H,2,5-6,14H2,1H3,(H,28,29)(H,30,31)/p-1
InChIKeyXGEBPMQDEZIZRI-UHFFFAOYSA-M
XLogP4.34
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluoro-3-methylphenyl)pyridine?
The IUPAC name of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluoro-3-methylphenyl)pyridine (CID 67278983) is 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluoro-3-methylphenyl)pyridine.
What is the SMILES notation for 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluoro-3-methylphenyl)pyridine?
The canonical SMILES for 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluoro-3-methylphenyl)pyridine is Cc1cc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)[O-])cn2)ccc1F.
What is the InChIKey of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluoro-3-methylphenyl)pyridine?
The InChIKey is XGEBPMQDEZIZRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23FN2O5S/c1-15-12-16(8-10-20(15)25)21-11-9-17(13-26-21)27(33(30)31)22-6-2-5-19-18(22)4-3-7-23(19)32-14-24(28)29/h3-4,7-13,22H,2,5-6,14H2,1H3,(H,28,29)(H,30,31)/p-1.
What are the key properties of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluoro-3-methylphenyl)pyridine?
5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluoro-3-methylphenyl)pyridine has a molecular weight of 469.51 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluoro-3-methylphenyl)pyridine is sourced from PubChem (CID 67278983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).