3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide

C20H22N6O4S — CID 57477514

About 3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide

3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide (PubChem CID 57477514) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide
• PubChem CID: 57477514
• Molecular Formula: C20H22N6O4S
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.14
• IUPAC Name: 3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide
• SMILES: COc1cc(S(N)(=O)=O)ccc1C(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
• InChI: InChI=1S/C20H22N6O4S/c1-30-16-10-13(31(21,28)29)2-3-14(16)19(27)26-9-8-25(11-20(26)5-6-20)18-15-4-7-22-17(15)23-12-24-18/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H2,21,28,29)(H,22,23,24)
• InChIKey: ZPOCEENITFOXHS-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 134.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide?

The IUPAC name of 3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide (CID 57477514) is 3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide.

What is the SMILES notation for 3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide?

The canonical SMILES for 3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide is COc1cc(S(N)(=O)=O)ccc1C(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.

What is the InChIKey of 3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide?

The InChIKey is ZPOCEENITFOXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-30-16-10-13(31(21,28)29)2-3-14(16)19(27)26-9-8-25(11-20(26)5-6-20)18-15-4-7-22-17(15)23-12-24-18/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H2,21,28,29)(H,22,23,24).

What are the key properties of 3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide?

3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide has a molecular weight of 442.50 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide is sourced from PubChem (CID 57477514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).