N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide

C24H30N2O5S — CID 54639128

IUPACN-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2CO)cc1
InChIInChI=1S/C24H30N2O5S/c1-17-6-9-21(10-7-17)32(29,30)25-22-11-8-20(31-23(22)16-27)14-24(28)26-13-12-18-4-2-3-5-19(18)15-26/h2-7,9-10,20,22-23,25,27H,8,11-16H2,1H3/t20-,22+,23+/m0/s1
InChIKeyYSHLOQAWMNLOEI-MDNUFGMLSA-N
MW458.58 g/mol
LogP2.16
Rot. Bonds6

About N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide

N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 54639128) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
PubChem CID54639128
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC NameN-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2CO)cc1
InChIInChI=1S/C24H30N2O5S/c1-17-6-9-21(10-7-17)32(29,30)25-22-11-8-20(31-23(22)16-27)14-24(28)26-13-12-18-4-2-3-5-19(18)15-26/h2-7,9-10,20,22-23,25,27H,8,11-16H2,1H3/t20-,22+,23+/m0/s1
InChIKeyYSHLOQAWMNLOEI-MDNUFGMLSA-N
XLogP2.16
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S,3R,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54639130
N-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide
CID 54643328
N-[(2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide
CID 54643329
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-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide
CID 54643183
N-[(2R,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54643508
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methoxybenzenesulfonamide
CID 54642120
N-[(2R,3R,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide
CID 54638318
3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
CID 53382653
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-2-methoxybenzenesulfonamide
CID 54639432
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-2-methoxybenzenesulfonamide
CID 54643898
2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzamide
CID 54639116

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide (CID 54639128) is N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2CO)cc1.
What is the InChIKey of N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is YSHLOQAWMNLOEI-MDNUFGMLSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-17-6-9-21(10-7-17)32(29,30)25-22-11-8-20(31-23(22)16-27)14-24(28)26-13-12-18-4-2-3-5-19(18)15-26/h2-7,9-10,20,22-23,25,27H,8,11-16H2,1H3/t20-,22+,23+/m0/s1.
What are the key properties of N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 458.58 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 54639128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).