N-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide

C16H24N2O5S — CID 28961730

IUPACN-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCc2ccccc2C1
InChIInChI=1S/C16H24N2O5S/c1-24(21,22)17-8-13-15(16(20)14(10-19)23-13)18-7-6-11-4-2-3-5-12(11)9-18/h2-5,13-17,19-20H,6-10H2,1H3/t13-,14+,15+,16-/m1/s1
InChIKeyOCPLSMLMBPMJBF-FXUDXRNXSA-N
MW356.44 g/mol
LogP-0.92
Rot. Bonds5

About N-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide

N-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide (PubChem CID 28961730) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide
PubChem CID28961730
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC NameN-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCc2ccccc2C1
InChIInChI=1S/C16H24N2O5S/c1-24(21,22)17-8-13-15(16(20)14(10-19)23-13)18-7-6-11-4-2-3-5-12(11)9-18/h2-5,13-17,19-20H,6-10H2,1H3/t13-,14+,15+,16-/m1/s1
InChIKeyOCPLSMLMBPMJBF-FXUDXRNXSA-N
XLogP-0.92
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 163076911
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol
CID 74578039
1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea
CID 74578023
N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
CID 162809083
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;hydrochloride
CID 146118642
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
CID 162802704
[(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 171058124
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 74577919
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 163056883
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 28961412
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide
CID 28961861
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone
CID 154736449

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide (CID 28961730) is N-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCc2ccccc2C1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide?
The InChIKey is OCPLSMLMBPMJBF-FXUDXRNXSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-24(21,22)17-8-13-15(16(20)14(10-19)23-13)18-7-6-11-4-2-3-5-12(11)9-18/h2-5,13-17,19-20H,6-10H2,1H3/t13-,14+,15+,16-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide?
N-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide has a molecular weight of 356.44 g/mol, XLogP of -0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 28961730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).