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

C23H34N4O6S — CID 54654000

IUPACN-[(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
SMILESCCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N3CCN(C)CC3)O[C@H]1CO2
InChIInChI=1S/C23H34N4O6S/c1-4-34(30,31)24-16-5-8-20-18(13-16)23(29)26(3)19-7-6-17(33-21(19)15-32-20)14-22(28)27-11-9-25(2)10-12-27/h5,8,13,17,19,21,24H,4,6-7,9-12,14-15H2,1-3H3/t17-,19-,21-/m0/s1
InChIKeyRRCKKFPVDDPSKT-CUWPLCDZSA-N
MW494.61 g/mol
LogP0.99
Rot. Bonds5

About 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

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 (PubChem CID 54654000) has the molecular formula C23H34N4O6S and a molecular weight of 494.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID54654000
Molecular FormulaC23H34N4O6S
Molecular Weight494.61 g/mol
Exact Mass494.22
IUPAC NameN-[(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
SMILESCCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N3CCN(C)CC3)O[C@H]1CO2
InChIInChI=1S/C23H34N4O6S/c1-4-34(30,31)24-16-5-8-20-18(13-16)23(29)26(3)19-7-6-17(33-21(19)15-32-20)14-22(28)27-11-9-25(2)10-12-27/h5,8,13,17,19,21,24H,4,6-7,9-12,14-15H2,1-3H3/t17-,19-,21-/m0/s1
InChIKeyRRCKKFPVDDPSKT-CUWPLCDZSA-N
XLogP0.99
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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
N-[(2R,4aS,12aS)-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]-3,4-difluorobenzamide
CID 54657204
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-(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-[(2S,4aS,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]thiophene-2-carboxamide
CID 54656867
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
N-[(2R,4aS,12aR)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]acetamide
CID 54655996
N-[(2S,4aS,12aR)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]acetamide
CID 54655999

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N3CCN(C)CC3)O[C@H]1CO2.
What is the InChIKey of 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?
The InChIKey is RRCKKFPVDDPSKT-CUWPLCDZSA-N. The full InChI is InChI=1S/C23H34N4O6S/c1-4-34(30,31)24-16-5-8-20-18(13-16)23(29)26(3)19-7-6-17(33-21(19)15-32-20)14-22(28)27-11-9-25(2)10-12-27/h5,8,13,17,19,21,24H,4,6-7,9-12,14-15H2,1-3H3/t17-,19-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 494.61 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54654000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).