N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide

C28H32N4O6S — CID 42824494

About N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide

N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 42824494) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide
• PubChem CID: 42824494
• Molecular Formula: C28H32N4O6S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.20
• IUPAC Name: N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide
• SMILES: C=CCn1c(CN(CCN2CCOCC2)C(=O)c2ccc3c(c2)OCO3)cnc1S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C28H32N4O6S/c1-2-10-32-24(18-29-28(32)39(34,35)20-22-6-4-3-5-7-22)19-31(12-11-30-13-15-36-16-14-30)27(33)23-8-9-25-26(17-23)38-21-37-25/h2-9,17-18H,1,10-16,19-21H2
• InChIKey: QMGKSCMQARPHER-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 103.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide (CID 42824494) is N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide is C=CCn1c(CN(CCN2CCOCC2)C(=O)c2ccc3c(c2)OCO3)cnc1S(=O)(=O)Cc1ccccc1.

What is the InChIKey of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide?

The InChIKey is QMGKSCMQARPHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-2-10-32-24(18-29-28(32)39(34,35)20-22-6-4-3-5-7-22)19-31(12-11-30-13-15-36-16-14-30)27(33)23-8-9-25-26(17-23)38-21-37-25/h2-9,17-18H,1,10-16,19-21H2.

What are the key properties of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide?

N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 552.65 g/mol, XLogP of 2.75, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42824494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).