3-[3-[[(3R)-8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C26H32N6O7S2 — CID 138680588

About 3-[3-[[(3R)-8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[3-[[(3R)-8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138680588) has the molecular formula C26H32N6O7S2 and a molecular weight of 604.71 g/mol. Its IUPAC name is 3-[3-[[(3R)-8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[3-[[(3R)-8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138680588
• Molecular Formula: C26H32N6O7S2
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.18
• IUPAC Name: 3-[3-[[(3R)-8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5[nH]cc(C#N)c5c4)CC3)C2)c1
• InChI: InChI=1S/C26H32N6O7S2/c1-28-40(34,35)22-4-2-3-21(9-22)38-17-20(33)14-29-19-11-26(39-16-19)5-7-32(8-6-26)41(36,37)23-10-24-18(12-27)13-30-25(24)31-15-23/h2-4,9-10,13,15,19-20,28-29,33H,5-8,11,14,16-17H2,1H3,(H,30,31)/t19-,20?/m1/s1
• InChIKey: ZUVMNKHEISESHL-FIWHBWSRSA-N
• XLogP: 0.68
• TPSA: 186.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3R)-8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[3-[[(3R)-8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138680588) is 3-[3-[[(3R)-8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[3-[[(3R)-8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[3-[[(3R)-8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5[nH]cc(C#N)c5c4)CC3)C2)c1.

What is the InChIKey of 3-[3-[[(3R)-8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The InChIKey is ZUVMNKHEISESHL-FIWHBWSRSA-N. The full InChI is InChI=1S/C26H32N6O7S2/c1-28-40(34,35)22-4-2-3-21(9-22)38-17-20(33)14-29-19-11-26(39-16-19)5-7-32(8-6-26)41(36,37)23-10-24-18(12-27)13-30-25(24)31-15-23/h2-4,9-10,13,15,19-20,28-29,33H,5-8,11,14,16-17H2,1H3,(H,30,31)/t19-,20?/m1/s1.

What are the key properties of 3-[3-[[(3R)-8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

3-[3-[[(3R)-8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 604.71 g/mol, XLogP of 0.68, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(3R)-8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).