2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide

C19H27N3O6S — CID 54655539

IUPAC2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
SMILESCCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC)O[C@H]1CO2
InChIInChI=1S/C19H27N3O6S/c1-4-29(25,26)21-12-5-8-16-14(9-12)19(24)22(3)15-7-6-13(10-18(23)20-2)28-17(15)11-27-16/h5,8-9,13,15,17,21H,4,6-7,10-11H2,1-3H3,(H,20,23)/t13-,15-,17-/m0/s1
InChIKeyMWUBPCAJVAERQF-QRTARXTBSA-N
MW425.51 g/mol
LogP0.96
Rot. Bonds5

About 2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide

2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide (PubChem CID 54655539) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
PubChem CID54655539
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Name2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
SMILESCCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC)O[C@H]1CO2
InChIInChI=1S/C19H27N3O6S/c1-4-29(25,26)21-12-5-8-16-14(9-12)19(24)22(3)15-7-6-13(10-18(23)20-2)28-17(15)11-27-16/h5,8-9,13,15,17,21H,4,6-7,10-11H2,1-3H3,(H,20,23)/t13-,15-,17-/m0/s1
InChIKeyMWUBPCAJVAERQF-QRTARXTBSA-N
XLogP0.96
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide with MolForge

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Related Compounds

2-[(2R,4aR,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54655542
2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54655799
N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]ethanesulfonamide
CID 54657016
N-[(2S,4aS,12aR)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]ethanesulfonamide
CID 54654000
2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 54655003
2-[(2S,4aR,12aS)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54655439
2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(propan-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54655644
2-[(2S,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
CID 54654420
2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 54654427
N-[(2R,4aS,12aR)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide
CID 54654165
2-[(2R,4aR,12aR)-8-(cyclopentylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54656296
2-[(2S,4aR,12aR)-5-methyl-8-[(3-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54654814

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide?
The IUPAC name of 2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide (CID 54655539) is 2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide is CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC)O[C@H]1CO2.
What is the InChIKey of 2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide?
The InChIKey is MWUBPCAJVAERQF-QRTARXTBSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-4-29(25,26)21-12-5-8-16-14(9-12)19(24)22(3)15-7-6-13(10-18(23)20-2)28-17(15)11-27-16/h5,8-9,13,15,17,21H,4,6-7,10-11H2,1-3H3,(H,20,23)/t13-,15-,17-/m0/s1.
What are the key properties of 2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide?
2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide has a molecular weight of 425.51 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide is sourced from PubChem (CID 54655539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).