N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide

C21H33N3O6S — CID 54643380

IUPACN-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1
InChIInChI=1S/C21H33N3O6S/c1-16-2-5-18(6-3-16)31(27,28)23-19-7-4-17(30-20(19)15-25)8-9-22-21(26)14-24-10-12-29-13-11-24/h2-3,5-6,17,19-20,23,25H,4,7-15H2,1H3,(H,22,26)/t17-,19-,20-/m1/s1
InChIKeyNOSWHEXHJDDJKX-MISYRCLQSA-N
MW455.58 g/mol
LogP0.02
Rot. Bonds9

About N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide

N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide (PubChem CID 54643380) has the molecular formula C21H33N3O6S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
PubChem CID54643380
Molecular FormulaC21H33N3O6S
Molecular Weight455.58 g/mol
Exact Mass455.21
IUPAC NameN-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1
InChIInChI=1S/C21H33N3O6S/c1-16-2-5-18(6-3-16)31(27,28)23-19-7-4-17(30-20(19)15-25)8-9-22-21(26)14-24-10-12-29-13-11-24/h2-3,5-6,17,19-20,23,25H,4,7-15H2,1H3,(H,22,26)/t17-,19-,20-/m1/s1
InChIKeyNOSWHEXHJDDJKX-MISYRCLQSA-N
XLogP0.02
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(2R,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54639005
N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54639009
N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54643592
N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54643599
N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54643595
2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzamide
CID 54639113
2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzamide
CID 54639116
N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54643188
N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 54643625
N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54643355
N-[2-[(2S,5S,6R)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54643354
N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54641809

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide (CID 54643380) is N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide is Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1.
What is the InChIKey of N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide?
The InChIKey is NOSWHEXHJDDJKX-MISYRCLQSA-N. The full InChI is InChI=1S/C21H33N3O6S/c1-16-2-5-18(6-3-16)31(27,28)23-19-7-4-17(30-20(19)15-25)8-9-22-21(26)14-24-10-12-29-13-11-24/h2-3,5-6,17,19-20,23,25H,4,7-15H2,1H3,(H,22,26)/t17-,19-,20-/m1/s1.
What are the key properties of N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide?
N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide has a molecular weight of 455.58 g/mol, XLogP of 0.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 54643380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).