N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]methanesulfonamide

C26H34N4O4S2 — CID 86281365

About N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]methanesulfonamide

N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]methanesulfonamide (PubChem CID 86281365) has the molecular formula C26H34N4O4S2 and a molecular weight of 530.72 g/mol. Its IUPAC name is N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]methanesulfonamide
• PubChem CID: 86281365
• Molecular Formula: C26H34N4O4S2
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.20
• IUPAC Name: N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]methanesulfonamide
• SMILES: CC1CN(c2nc(SCCc3ccc(NS(C)(=O)=O)cc3)c(C#N)c3c2COC(C)(C)C3)CC(C)O1
• InChI: InChI=1S/C26H34N4O4S2/c1-17-14-30(15-18(2)34-17)24-23-16-33-26(3,4)12-21(23)22(13-27)25(28-24)35-11-10-19-6-8-20(9-7-19)29-36(5,31)32/h6-9,17-18,29H,10-12,14-16H2,1-5H3
• InChIKey: TXFRYJSHCXFSDQ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]methanesulfonamide (CID 86281365) is N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]methanesulfonamide is CC1CN(c2nc(SCCc3ccc(NS(C)(=O)=O)cc3)c(C#N)c3c2COC(C)(C)C3)CC(C)O1.

What is the InChIKey of N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]methanesulfonamide?

The InChIKey is TXFRYJSHCXFSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S2/c1-17-14-30(15-18(2)34-17)24-23-16-33-26(3,4)12-21(23)22(13-27)25(28-24)35-11-10-19-6-8-20(9-7-19)29-36(5,31)32/h6-9,17-18,29H,10-12,14-16H2,1-5H3.

What are the key properties of N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]methanesulfonamide?

N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]methanesulfonamide has a molecular weight of 530.72 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 86281365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).