4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide

C28H32N4O3S — CID 18366878

About 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide

4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide (PubChem CID 18366878) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
• PubChem CID: 18366878
• Molecular Formula: C28H32N4O3S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.22
• IUPAC Name: 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)c4c(C)cc(C)cc4C)ccc32)cc1
• InChI: InChI=1S/C28H32N4O3S/c1-18-15-19(2)27(20(3)16-18)36(34,35)31-24-11-12-25-23(17-24)5-4-14-32(25)26(33)13-8-21-6-9-22(10-7-21)28(29)30/h6-7,9-12,15-17,31H,4-5,8,13-14H2,1-3H3,(H3,29,30)
• InChIKey: TYJAUKGCOHHZJE-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 116.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide?

The IUPAC name of 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide (CID 18366878) is 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide.

What is the SMILES notation for 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide?

The canonical SMILES for 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)c4c(C)cc(C)cc4C)ccc32)cc1.

What is the InChIKey of 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide?

The InChIKey is TYJAUKGCOHHZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-18-15-19(2)27(20(3)16-18)36(34,35)31-24-11-12-25-23(17-24)5-4-14-32(25)26(33)13-8-21-6-9-22(10-7-21)28(29)30/h6-7,9-12,15-17,31H,4-5,8,13-14H2,1-3H3,(H3,29,30).

What are the key properties of 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide?

4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide has a molecular weight of 504.66 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide is sourced from PubChem (CID 18366878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).