N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide

C16H24N2O3S — CID 97364531

IUPACN-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CN(Cc2ccccc2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C16H24N2O3S/c1-22(19,20)17-15-12-18(10-13-6-3-2-4-7-13)11-14-8-5-9-21-16(14)15/h2-4,6-7,14-17H,5,8-12H2,1H3/t14-,15+,16-/m0/s1
InChIKeyNXOJMAPIISMWEO-XHSDSOJGSA-N
MW324.45 g/mol
LogP1.22
Rot. Bonds4

About N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide

N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide (PubChem CID 97364531) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide
PubChem CID97364531
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CN(Cc2ccccc2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C16H24N2O3S/c1-22(19,20)17-15-12-18(10-13-6-3-2-4-7-13)11-14-8-5-9-21-16(14)15/h2-4,6-7,14-17H,5,8-12H2,1H3/t14-,15+,16-/m0/s1
InChIKeyNXOJMAPIISMWEO-XHSDSOJGSA-N
XLogP1.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide?
The IUPAC name of N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide (CID 97364531) is N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide.
What is the SMILES notation for N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide?
The canonical SMILES for N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CN(Cc2ccccc2)C[C@@H]2CCCO[C@@H]21.
What is the InChIKey of N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide?
The InChIKey is NXOJMAPIISMWEO-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-22(19,20)17-15-12-18(10-13-6-3-2-4-7-13)11-14-8-5-9-21-16(14)15/h2-4,6-7,14-17H,5,8-12H2,1H3/t14-,15+,16-/m0/s1.
What are the key properties of N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide?
N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide has a molecular weight of 324.45 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide is sourced from PubChem (CID 97364531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).