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

C23H33N3O6S — CID 54657016

IUPACN-[(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
SMILESCCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCCCC3)O[C@H]1CO2
InChIInChI=1S/C23H33N3O6S/c1-3-33(29,30)24-16-7-10-20-18(13-16)23(28)25(2)19-9-8-17(32-21(19)15-31-20)14-22(27)26-11-5-4-6-12-26/h7,10,13,17,19,21,24H,3-6,8-9,11-12,14-15H2,1-2H3/t17-,19-,21+/m1/s1
InChIKeyMCEIDNACZRAQGK-QFUCXCTJSA-N
MW479.60 g/mol
LogP2.23
Rot. Bonds5

About 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

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 (PubChem CID 54657016) has the molecular formula C23H33N3O6S and a molecular weight of 479.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID54657016
Molecular FormulaC23H33N3O6S
Molecular Weight479.60 g/mol
Exact Mass479.21
IUPAC NameN-[(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
SMILESCCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCCCC3)O[C@H]1CO2
InChIInChI=1S/C23H33N3O6S/c1-3-33(29,30)24-16-7-10-20-18(13-16)23(28)25(2)19-9-8-17(32-21(19)15-31-20)14-22(27)26-11-5-4-6-12-26/h7,10,13,17,19,21,24H,3-6,8-9,11-12,14-15H2,1-2H3/t17-,19-,21+/m1/s1
InChIKeyMCEIDNACZRAQGK-QFUCXCTJSA-N
XLogP2.23
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
N-[(2S,4aR,12aS)-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]thiophene-2-carboxamide
CID 54654087
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-[(2R,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide
CID 54654506
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
methyl 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]acetate
CID 54654071
methyl 2-[(2S,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]acetate
CID 54654066
N-[(2R,4aR,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide
CID 54656642
N-[(2S,4aR,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]thiophene-2-carboxamide
CID 54657121

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCCCC3)O[C@H]1CO2.
What is the InChIKey of 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?
The InChIKey is MCEIDNACZRAQGK-QFUCXCTJSA-N. The full InChI is InChI=1S/C23H33N3O6S/c1-3-33(29,30)24-16-7-10-20-18(13-16)23(28)25(2)19-9-8-17(32-21(19)15-31-20)14-22(27)26-11-5-4-6-12-26/h7,10,13,17,19,21,24H,3-6,8-9,11-12,14-15H2,1-2H3/t17-,19-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 479.60 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54657016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).