N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide

C26H25N3O6S — CID 20865785

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide (PubChem CID 20865785) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 20865785
• Molecular Formula: C26H25N3O6S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.15
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide
• SMILES: O=C1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NCc3ccc4c(c3)OCO4)ccc2N1
• InChI: InChI=1S/C26H25N3O6S/c30-25-11-7-19-14-20(8-9-21(19)28-25)36(32,33)29-22(12-17-4-2-1-3-5-17)26(31)27-15-18-6-10-23-24(13-18)35-16-34-23/h1-6,8-10,13-14,22,29H,7,11-12,15-16H2,(H,27,31)(H,28,30)
• InChIKey: VZZCPUPBEJIWMS-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide (CID 20865785) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide is O=C1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NCc3ccc4c(c3)OCO4)ccc2N1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is VZZCPUPBEJIWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6S/c30-25-11-7-19-14-20(8-9-21(19)28-25)36(32,33)29-22(12-17-4-2-1-3-5-17)26(31)27-15-18-6-10-23-24(13-18)35-16-34-23/h1-6,8-10,13-14,22,29H,7,11-12,15-16H2,(H,27,31)(H,28,30).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 507.57 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 20865785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).