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

C16H22N2O4S — CID 97387574

IUPACN-[(4aS,8R,8aS)-6-benzoyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CN(C(=O)c2ccccc2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C16H22N2O4S/c1-23(20,21)17-14-11-18(10-13-8-5-9-22-15(13)14)16(19)12-6-3-2-4-7-12/h2-4,6-7,13-15,17H,5,8-11H2,1H3/t13-,14+,15-/m0/s1
InChIKeyJEIGBGRCHRKRQG-ZNMIVQPWSA-N
MW338.43 g/mol
LogP0.86
Rot. Bonds3

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

N-[(4aS,8R,8aS)-6-benzoyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide (PubChem CID 97387574) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-benzoyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4aS,8R,8aS)-6-benzoyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide
PubChem CID97387574
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC NameN-[(4aS,8R,8aS)-6-benzoyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CN(C(=O)c2ccccc2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C16H22N2O4S/c1-23(20,21)17-14-11-18(10-13-8-5-9-22-15(13)14)16(19)12-6-3-2-4-7-12/h2-4,6-7,13-15,17H,5,8-11H2,1H3/t13-,14+,15-/m0/s1
InChIKeyJEIGBGRCHRKRQG-ZNMIVQPWSA-N
XLogP0.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.86
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-benzoyl-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-benzoyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide (CID 97387574) is N-[(4aS,8R,8aS)-6-benzoyl-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-benzoyl-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-benzoyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CN(C(=O)c2ccccc2)C[C@@H]2CCCO[C@@H]21.
What is the InChIKey of N-[(4aS,8R,8aS)-6-benzoyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide?
The InChIKey is JEIGBGRCHRKRQG-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-23(20,21)17-14-11-18(10-13-8-5-9-22-15(13)14)16(19)12-6-3-2-4-7-12/h2-4,6-7,13-15,17H,5,8-11H2,1H3/t13-,14+,15-/m0/s1.
What are the key properties of N-[(4aS,8R,8aS)-6-benzoyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide?
N-[(4aS,8R,8aS)-6-benzoyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide has a molecular weight of 338.43 g/mol, XLogP of 0.86, 3 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-benzoyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide is sourced from PubChem (CID 97387574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).