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

C23H27FN2O5S — CID 54643328

IUPACN-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide
SMILESO=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCc2ccccc2C1
InChIInChI=1S/C23H27FN2O5S/c24-18-5-8-20(9-6-18)32(29,30)25-21-10-7-19(31-22(21)15-27)13-23(28)26-12-11-16-3-1-2-4-17(16)14-26/h1-6,8-9,19,21-22,25,27H,7,10-15H2/t19-,21-,22-/m0/s1
InChIKeyGXTZLMDBZFHHTE-BVSLBCMMSA-N
MW462.54 g/mol
LogP1.99
Rot. Bonds6

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

N-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide (PubChem CID 54643328) has the molecular formula C23H27FN2O5S and a molecular weight of 462.54 g/mol. Its IUPAC name is N-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide
PubChem CID54643328
Molecular FormulaC23H27FN2O5S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC NameN-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide
SMILESO=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCc2ccccc2C1
InChIInChI=1S/C23H27FN2O5S/c24-18-5-8-20(9-6-18)32(29,30)25-21-10-7-19(31-22(21)15-27)13-23(28)26-12-11-16-3-1-2-4-17(16)14-26/h1-6,8-9,19,21-22,25,27H,7,10-15H2/t19-,21-,22-/m0/s1
InChIKeyGXTZLMDBZFHHTE-BVSLBCMMSA-N
XLogP1.99
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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,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,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide
CID 54642895
N-ethyl-2-[(2S,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54641622
3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
CID 53382653
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methylbenzenesulfonamide
CID 54643183
N-cyclohexyl-2-[(2R,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54645394
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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 17192158
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-2-methoxybenzenesulfonamide
CID 54639432

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide (CID 54643328) is N-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide is O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide?
The InChIKey is GXTZLMDBZFHHTE-BVSLBCMMSA-N. The full InChI is InChI=1S/C23H27FN2O5S/c24-18-5-8-20(9-6-18)32(29,30)25-21-10-7-19(31-22(21)15-27)13-23(28)26-12-11-16-3-1-2-4-17(16)14-26/h1-6,8-9,19,21-22,25,27H,7,10-15H2/t19-,21-,22-/m0/s1.
What are the key properties of N-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide?
N-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide has a molecular weight of 462.54 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 54643328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).