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

C18H21NO5S — CID 87712639

IUPAC2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)CCC(CNC[C@H](O)c1ccccc1)O2
InChIInChI=1S/C18H21NO5S/c20-17(13-4-2-1-3-5-13)12-19-11-15-7-6-14-10-16(25(21,22)23)8-9-18(14)24-15/h1-5,8-10,15,17,19-20H,6-7,11-12H2,(H,21,22,23)/t15?,17-/m0/s1
InChIKeyMSYTUYUQJULOHK-LWKPJOBUSA-N
MW363.44 g/mol
LogP1.95
Rot. Bonds6

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

2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid (PubChem CID 87712639) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid.

Molecular Properties

Compound Name2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
PubChem CID87712639
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)CCC(CNC[C@H](O)c1ccccc1)O2
InChIInChI=1S/C18H21NO5S/c20-17(13-4-2-1-3-5-13)12-19-11-15-7-6-14-10-16(25(21,22)23)8-9-18(14)24-15/h1-5,8-10,15,17,19-20H,6-7,11-12H2,(H,21,22,23)/t15?,17-/m0/s1
InChIKeyMSYTUYUQJULOHK-LWKPJOBUSA-N
XLogP1.95
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
(2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
CID 87711514
4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
CID 22471825
4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 59060887
2-[[6-(4-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-1-pyridin-3-ylethanol
CID 142182103
4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 160796958
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
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-(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-[[[2-(4-aminophenyl)-2-hydroxyethyl]amino]methyl]-N-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 57089139
4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 162013975

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid?
The IUPAC name of 2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid (CID 87712639) is 2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid.
What is the SMILES notation for 2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid?
The canonical SMILES for 2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid is O=S(=O)(O)c1ccc2c(c1)CCC(CNC[C@H](O)c1ccccc1)O2.
What is the InChIKey of 2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid?
The InChIKey is MSYTUYUQJULOHK-LWKPJOBUSA-N. The full InChI is InChI=1S/C18H21NO5S/c20-17(13-4-2-1-3-5-13)12-19-11-15-7-6-14-10-16(25(21,22)23)8-9-18(14)24-15/h1-5,8-10,15,17,19-20H,6-7,11-12H2,(H,21,22,23)/t15?,17-/m0/s1.
What are the key properties of 2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid?
2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid has a molecular weight of 363.44 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid is sourced from PubChem (CID 87712639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).