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

C22H28N2O6S — CID 163076911

IUPACN-[[(2S,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H28N2O6S/c1-29-17-6-8-18(9-7-17)31(27,28)23-12-19-21(22(26)20(14-25)30-19)24-11-10-15-4-2-3-5-16(15)13-24/h2-9,19-23,25-26H,10-14H2,1H3/t19-,20-,21-,22+/m0/s1
InChIKeyCYHRNRNMXUXDSC-MYGLTJDJSA-N
MW448.54 g/mol
LogP0.52
Rot. Bonds7

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

N-[[(2S,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 163076911) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[[(2S,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
PubChem CID163076911
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC NameN-[[(2S,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H28N2O6S/c1-29-17-6-8-18(9-7-17)31(27,28)23-12-19-21(22(26)20(14-25)30-19)24-11-10-15-4-2-3-5-16(15)13-24/h2-9,19-23,25-26H,10-14H2,1H3/t19-,20-,21-,22+/m0/s1
InChIKeyCYHRNRNMXUXDSC-MYGLTJDJSA-N
XLogP0.52
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide
CID 28961730
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-piperidin-1-yloxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 28962111
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;hydrochloride
CID 146118642
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol
CID 74578039
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
CID 162802704
4-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
CID 74578184
N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
CID 162809083
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 74577919
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-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 162796952
N-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide
CID 54642895
N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide
CID 162843619

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 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) is N-[[(2S,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[(2S,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[(2S,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[[(2S,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is CYHRNRNMXUXDSC-MYGLTJDJSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-29-17-6-8-18(9-7-17)31(27,28)23-12-19-21(22(26)20(14-25)30-19)24-11-10-15-4-2-3-5-16(15)13-24/h2-9,19-23,25-26H,10-14H2,1H3/t19-,20-,21-,22+/m0/s1.
What are the key properties of N-[[(2S,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide?
N-[[(2S,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 448.54 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 163076911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).