2-[[ethyl-(2-oxo-1H-pyridin-3-yl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid

C17H20N2O5S — CID 57291901

IUPAC2-[[ethyl-(2-oxo-1H-pyridin-3-yl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
SMILESCCN(CC1CCc2cc(S(=O)(=O)O)ccc2O1)c1ccc[nH]c1=O
InChIInChI=1S/C17H20N2O5S/c1-2-19(15-4-3-9-18-17(15)20)11-13-6-5-12-10-14(25(21,22)23)7-8-16(12)24-13/h3-4,7-10,13H,2,5-6,11H2,1H3,(H,18,20)(H,21,22,23)
InChIKeyQNTNLCOWXQBOSL-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.84
Rot. Bonds5

About 2-[[ethyl-(2-oxo-1H-pyridin-3-yl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid

2-[[ethyl-(2-oxo-1H-pyridin-3-yl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid (PubChem CID 57291901) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[[ethyl-(2-oxo-1H-pyridin-3-yl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid.

Molecular Properties

Compound Name2-[[ethyl-(2-oxo-1H-pyridin-3-yl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
PubChem CID57291901
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name2-[[ethyl-(2-oxo-1H-pyridin-3-yl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
SMILESCCN(CC1CCc2cc(S(=O)(=O)O)ccc2O1)c1ccc[nH]c1=O
InChIInChI=1S/C17H20N2O5S/c1-2-19(15-4-3-9-18-17(15)20)11-13-6-5-12-10-14(25(21,22)23)7-8-16(12)24-13/h3-4,7-10,13H,2,5-6,11H2,1H3,(H,18,20)(H,21,22,23)
InChIKeyQNTNLCOWXQBOSL-UHFFFAOYSA-N
XLogP1.84
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-(2-oxo-1H-pyridin-3-yl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid?
The IUPAC name of 2-[[ethyl-(2-oxo-1H-pyridin-3-yl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid (CID 57291901) is 2-[[ethyl-(2-oxo-1H-pyridin-3-yl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid.
What is the SMILES notation for 2-[[ethyl-(2-oxo-1H-pyridin-3-yl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid?
The canonical SMILES for 2-[[ethyl-(2-oxo-1H-pyridin-3-yl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid is CCN(CC1CCc2cc(S(=O)(=O)O)ccc2O1)c1ccc[nH]c1=O.
What is the InChIKey of 2-[[ethyl-(2-oxo-1H-pyridin-3-yl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid?
The InChIKey is QNTNLCOWXQBOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-2-19(15-4-3-9-18-17(15)20)11-13-6-5-12-10-14(25(21,22)23)7-8-16(12)24-13/h3-4,7-10,13H,2,5-6,11H2,1H3,(H,18,20)(H,21,22,23).
What are the key properties of 2-[[ethyl-(2-oxo-1H-pyridin-3-yl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid?
2-[[ethyl-(2-oxo-1H-pyridin-3-yl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid has a molecular weight of 364.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-(2-oxo-1H-pyridin-3-yl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid is sourced from PubChem (CID 57291901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).