(2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid

C17H20N2O5S — CID 87711514

IUPAC(2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)CC[C@H](CNC[C@@H](O)c1cccnc1)O2
InChIInChI=1S/C17H20N2O5S/c20-16(13-2-1-7-18-9-13)11-19-10-14-4-3-12-8-15(25(21,22)23)5-6-17(12)24-14/h1-2,5-9,14,16,19-20H,3-4,10-11H2,(H,21,22,23)/t14-,16-/m1/s1
InChIKeyJEHBBQMNNDUNAT-GDBMZVCRSA-N
MW364.42 g/mol
LogP1.35
Rot. Bonds6

About (2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid

(2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid (PubChem CID 87711514) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is (2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
PubChem CID87711514
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name(2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)CC[C@H](CNC[C@@H](O)c1cccnc1)O2
InChIInChI=1S/C17H20N2O5S/c20-16(13-2-1-7-18-9-13)11-19-10-14-4-3-12-8-15(25(21,22)23)5-6-17(12)24-14/h1-2,5-9,14,16,19-20H,3-4,10-11H2,(H,21,22,23)/t14-,16-/m1/s1
InChIKeyJEHBBQMNNDUNAT-GDBMZVCRSA-N
XLogP1.35
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid with MolForge

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Related Compounds

(2R)-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
CID 87711513
2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
CID 87712639
2-[[6-(4-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-1-pyridin-3-ylethanol
CID 142182103
N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
CID 20815748
N-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
CID 59118197
N-(1,2-dihydropyrimidin-2-yl)-4-[(2S)-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
CID 163707940
2-[[6-(5-amino-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-1-pyridin-3-ylethanol
CID 20815636
4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid
CID 10278315
N-[4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonyl-4-methoxybenzamide
CID 22351373
1-(4-fluorophenyl)-3-[3-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonylurea
CID 59118184
2-[2-(6-nitro-3,4-dihydro-2H-chromen-2-yl)ethylamino]-1-pyridin-3-ylethanol
CID 142182127
N-(2-cyano-4-nitrophenyl)-3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
CID 20815739

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid?
The IUPAC name of (2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid (CID 87711514) is (2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid.
What is the SMILES notation for (2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid?
The canonical SMILES for (2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid is O=S(=O)(O)c1ccc2c(c1)CC[C@H](CNC[C@@H](O)c1cccnc1)O2.
What is the InChIKey of (2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid?
The InChIKey is JEHBBQMNNDUNAT-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H20N2O5S/c20-16(13-2-1-7-18-9-13)11-19-10-14-4-3-12-8-15(25(21,22)23)5-6-17(12)24-14/h1-2,5-9,14,16,19-20H,3-4,10-11H2,(H,21,22,23)/t14-,16-/m1/s1.
What are the key properties of (2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid?
(2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid has a molecular weight of 364.42 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid is sourced from PubChem (CID 87711514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).