4-[3-[[4-[1-[(3-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]methyl]phenyl]sulfonylmorpholine

C28H32N6O6S2 — CID 47012655

About 4-[3-[[4-[1-[(3-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]methyl]phenyl]sulfonylmorpholine

4-[3-[[4-[1-[(3-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]methyl]phenyl]sulfonylmorpholine (PubChem CID 47012655) has the molecular formula C28H32N6O6S2 and a molecular weight of 612.73 g/mol. Its IUPAC name is 4-[3-[[4-[1-[(3-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]methyl]phenyl]sulfonylmorpholine.

Molecular Properties

• Compound Name: 4-[3-[[4-[1-[(3-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]methyl]phenyl]sulfonylmorpholine
• PubChem CID: 47012655
• Molecular Formula: C28H32N6O6S2
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.18
• IUPAC Name: 4-[3-[[4-[1-[(3-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]methyl]phenyl]sulfonylmorpholine
• SMILES: O=S(=O)(c1cccc(Cn2cc(-c3cnn(Cc4cccc(S(=O)(=O)N5CCOCC5)c4)c3)cn2)c1)N1CCOCC1
• InChI: InChI=1S/C28H32N6O6S2/c35-41(36,33-7-11-39-12-8-33)27-5-1-3-23(15-27)19-31-21-25(17-29-31)26-18-30-32(22-26)20-24-4-2-6-28(16-24)42(37,38)34-9-13-40-14-10-34/h1-6,15-18,21-22H,7-14,19-20H2
• InChIKey: VQFVQGNTEXLRKQ-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 128.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[1-[(3-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]methyl]phenyl]sulfonylmorpholine?

The IUPAC name of 4-[3-[[4-[1-[(3-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]methyl]phenyl]sulfonylmorpholine (CID 47012655) is 4-[3-[[4-[1-[(3-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]methyl]phenyl]sulfonylmorpholine.

What is the SMILES notation for 4-[3-[[4-[1-[(3-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]methyl]phenyl]sulfonylmorpholine?

The canonical SMILES for 4-[3-[[4-[1-[(3-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]methyl]phenyl]sulfonylmorpholine is O=S(=O)(c1cccc(Cn2cc(-c3cnn(Cc4cccc(S(=O)(=O)N5CCOCC5)c4)c3)cn2)c1)N1CCOCC1.

What is the InChIKey of 4-[3-[[4-[1-[(3-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]methyl]phenyl]sulfonylmorpholine?

The InChIKey is VQFVQGNTEXLRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O6S2/c35-41(36,33-7-11-39-12-8-33)27-5-1-3-23(15-27)19-31-21-25(17-29-31)26-18-30-32(22-26)20-24-4-2-6-28(16-24)42(37,38)34-9-13-40-14-10-34/h1-6,15-18,21-22H,7-14,19-20H2.

What are the key properties of 4-[3-[[4-[1-[(3-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]methyl]phenyl]sulfonylmorpholine?

4-[3-[[4-[1-[(3-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]methyl]phenyl]sulfonylmorpholine has a molecular weight of 612.73 g/mol, XLogP of 1.88, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-[1-[(3-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]methyl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 47012655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).