N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]methanesulfonamide

C21H38N2O4S — CID 28963210

IUPACN-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]methanesulfonamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)N3CCCCC3)CC[C@@]2(C)CC[C@@H]1NS(C)(=O)=O
InChIInChI=1S/C21H38N2O4S/c1-14(20(25)23-12-6-5-7-13-23)16-8-10-21(3)11-9-17(22-28(4,26)27)15(2)18(21)19(16)24/h14-19,22,24H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19-,21-/m0/s1
InChIKeyFOIFARVSUNWJFP-YCIWRUCLSA-N
MW414.61 g/mol
LogP2.38
Rot. Bonds4

About N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]methanesulfonamide

N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]methanesulfonamide (PubChem CID 28963210) has the molecular formula C21H38N2O4S and a molecular weight of 414.61 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]methanesulfonamide
PubChem CID28963210
Molecular FormulaC21H38N2O4S
Molecular Weight414.61 g/mol
Exact Mass414.26
IUPAC NameN-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]methanesulfonamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)N3CCCCC3)CC[C@@]2(C)CC[C@@H]1NS(C)(=O)=O
InChIInChI=1S/C21H38N2O4S/c1-14(20(25)23-12-6-5-7-13-23)16-8-10-21(3)11-9-17(22-28(4,26)27)15(2)18(21)19(16)24/h14-19,22,24H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19-,21-/m0/s1
InChIKeyFOIFARVSUNWJFP-YCIWRUCLSA-N
XLogP2.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.61
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]methanesulfonamide?
The IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]methanesulfonamide (CID 28963210) is N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]methanesulfonamide?
The canonical SMILES for N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]methanesulfonamide is C[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)N3CCCCC3)CC[C@@]2(C)CC[C@@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]methanesulfonamide?
The InChIKey is FOIFARVSUNWJFP-YCIWRUCLSA-N. The full InChI is InChI=1S/C21H38N2O4S/c1-14(20(25)23-12-6-5-7-13-23)16-8-10-21(3)11-9-17(22-28(4,26)27)15(2)18(21)19(16)24/h14-19,22,24H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19-,21-/m0/s1.
What are the key properties of N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]methanesulfonamide?
N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]methanesulfonamide has a molecular weight of 414.61 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]methanesulfonamide is sourced from PubChem (CID 28963210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).