3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide

C29H33N3O6S — CID 173090472

About 3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide

3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 173090472) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is 3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
• PubChem CID: 173090472
• Molecular Formula: C29H33N3O6S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.21
• IUPAC Name: 3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
• SMILES: O=C(C=Cc1ccn(S(=O)(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)c1)NOC1CCCCO1
• InChI: InChI=1S/C29H33N3O6S/c33-28(30-38-29-6-1-2-17-37-29)12-9-24-13-14-32(22-24)39(34,35)27-5-3-4-26(20-27)25-10-7-23(8-11-25)21-31-15-18-36-19-16-31/h3-5,7-14,20,22,29H,1-2,6,15-19,21H2,(H,30,33)
• InChIKey: QOZHIAXQBUTFFD-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?

The IUPAC name of 3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 173090472) is 3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide.

What is the SMILES notation for 3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?

The canonical SMILES for 3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(C=Cc1ccn(S(=O)(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)c1)NOC1CCCCO1.

What is the InChIKey of 3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?

The InChIKey is QOZHIAXQBUTFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S/c33-28(30-38-29-6-1-2-17-37-29)12-9-24-13-14-32(22-24)39(34,35)27-5-3-4-26(20-27)25-10-7-23(8-11-25)21-31-15-18-36-19-16-31/h3-5,7-14,20,22,29H,1-2,6,15-19,21H2,(H,30,33).

What are the key properties of 3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?

3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 551.67 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 173090472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).