N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide

C19H28N2O7S — CID 54643108

IUPACN-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO
InChIInChI=1S/C19H28N2O7S/c1-26-16-4-2-3-5-18(16)29(24,25)20-15-7-6-14(28-17(15)13-22)12-19(23)21-8-10-27-11-9-21/h2-5,14-15,17,20,22H,6-13H2,1H3/t14-,15-,17-/m1/s1
InChIKeyXCLRSAYIFZTZGS-BFYDXBDKSA-N
MW428.51 g/mol
LogP0.13
Rot. Bonds7

About N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide

N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide (PubChem CID 54643108) has the molecular formula C19H28N2O7S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide
PubChem CID54643108
Molecular FormulaC19H28N2O7S
Molecular Weight428.51 g/mol
Exact Mass428.16
IUPAC NameN-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO
InChIInChI=1S/C19H28N2O7S/c1-26-16-4-2-3-5-18(16)29(24,25)20-15-7-6-14(28-17(15)13-22)12-19(23)21-8-10-27-11-9-21/h2-5,14-15,17,20,22H,6-13H2,1H3/t14-,15-,17-/m1/s1
InChIKeyXCLRSAYIFZTZGS-BFYDXBDKSA-N
XLogP0.13
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide
CID 54643111
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-2-methoxybenzenesulfonamide
CID 54643892
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-2-methoxybenzenesulfonamide
CID 54643898
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-2-methoxybenzenesulfonamide
CID 54639432
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-[(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)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-methoxybenzenesulfonamide
CID 54643900
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,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54643508
3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
CID 53382653
3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
CID 54643061

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide (CID 54643108) is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO.
What is the InChIKey of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide?
The InChIKey is XCLRSAYIFZTZGS-BFYDXBDKSA-N. The full InChI is InChI=1S/C19H28N2O7S/c1-26-16-4-2-3-5-18(16)29(24,25)20-15-7-6-14(28-17(15)13-22)12-19(23)21-8-10-27-11-9-21/h2-5,14-15,17,20,22H,6-13H2,1H3/t14-,15-,17-/m1/s1.
What are the key properties of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide?
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide has a molecular weight of 428.51 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 54643108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).