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

C15H23N3O3S — CID 97364534

IUPACN-[(4aS,8R,8aS)-6-(pyridin-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CN(Cc2ccncc2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C15H23N3O3S/c1-22(19,20)17-14-11-18(9-12-4-6-16-7-5-12)10-13-3-2-8-21-15(13)14/h4-7,13-15,17H,2-3,8-11H2,1H3/t13-,14+,15-/m0/s1
InChIKeyAJJFOZLSCJJAPI-ZNMIVQPWSA-N
MW325.43 g/mol
LogP0.61
Rot. Bonds4

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

N-[(4aS,8R,8aS)-6-(pyridin-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide (PubChem CID 97364534) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-(pyridin-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4aS,8R,8aS)-6-(pyridin-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide
PubChem CID97364534
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC NameN-[(4aS,8R,8aS)-6-(pyridin-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CN(Cc2ccncc2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C15H23N3O3S/c1-22(19,20)17-14-11-18(9-12-4-6-16-7-5-12)10-13-3-2-8-21-15(13)14/h4-7,13-15,17H,2-3,8-11H2,1H3/t13-,14+,15-/m0/s1
InChIKeyAJJFOZLSCJJAPI-ZNMIVQPWSA-N
XLogP0.61
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide (CID 97364534) is N-[(4aS,8R,8aS)-6-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CN(Cc2ccncc2)C[C@@H]2CCCO[C@@H]21.
What is the InChIKey of N-[(4aS,8R,8aS)-6-(pyridin-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide?
The InChIKey is AJJFOZLSCJJAPI-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-22(19,20)17-14-11-18(9-12-4-6-16-7-5-12)10-13-3-2-8-21-15(13)14/h4-7,13-15,17H,2-3,8-11H2,1H3/t13-,14+,15-/m0/s1.
What are the key properties of N-[(4aS,8R,8aS)-6-(pyridin-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide?
N-[(4aS,8R,8aS)-6-(pyridin-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide has a molecular weight of 325.43 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8R,8aS)-6-(pyridin-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide is sourced from PubChem (CID 97364534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).