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

C24H30N2O6S — CID 54642895

IUPACN-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2CO)cc1
InChIInChI=1S/C24H30N2O6S/c1-31-19-6-9-21(10-7-19)33(29,30)25-22-11-8-20(32-23(22)16-27)14-24(28)26-13-12-17-4-2-3-5-18(17)15-26/h2-7,9-10,20,22-23,25,27H,8,11-16H2,1H3/t20-,22+,23-/m1/s1
InChIKeyDBRLRRFSSDOERR-AKIFATBCSA-N
MW474.58 g/mol
LogP1.86
Rot. Bonds7

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

N-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide (PubChem CID 54642895) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide
PubChem CID54642895
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC NameN-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2CO)cc1
InChIInChI=1S/C24H30N2O6S/c1-31-19-6-9-21(10-7-19)33(29,30)25-22-11-8-20(32-23(22)16-27)14-24(28)26-13-12-17-4-2-3-5-18(17)15-26/h2-7,9-10,20,22-23,25,27H,8,11-16H2,1H3/t20-,22+,23-/m1/s1
InChIKeyDBRLRRFSSDOERR-AKIFATBCSA-N
XLogP1.86
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54639128
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-[(2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide
CID 54643329
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)-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
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-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide
CID 54643183
N-[(2-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54640319
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-2-methoxybenzenesulfonamide
CID 54643898
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-2-methoxybenzenesulfonamide
CID 54643892
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide
CID 54643111

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide (CID 54642895) is N-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2CO)cc1.
What is the InChIKey of N-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide?
The InChIKey is DBRLRRFSSDOERR-AKIFATBCSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-31-19-6-9-21(10-7-19)33(29,30)25-22-11-8-20(32-23(22)16-27)14-24(28)26-13-12-17-4-2-3-5-18(17)15-26/h2-7,9-10,20,22-23,25,27H,8,11-16H2,1H3/t20-,22+,23-/m1/s1.
What are the key properties of N-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide?
N-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide has a molecular weight of 474.58 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 54642895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).