N-[7-[4-(2-morpholin-4-ylethoxy)-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide

C46H49N7O6S2 — CID 66909639

About N-[7-[4-(2-morpholin-4-ylethoxy)-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide

N-[7-[4-(2-morpholin-4-ylethoxy)-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide (PubChem CID 66909639) has the molecular formula C46H49N7O6S2 and a molecular weight of 860.08 g/mol. Its IUPAC name is N-[7-[4-(2-morpholin-4-ylethoxy)-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-(2-morpholin-4-ylethoxy)-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide
• PubChem CID: 66909639
• Molecular Formula: C46H49N7O6S2
• Molecular Weight: 860.08 g/mol
• Exact Mass: 859.32
• IUPAC Name: N-[7-[4-(2-morpholin-4-ylethoxy)-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide
• SMILES: O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCC(Cc5ccccc5-c5ccccc5)(OCCN5CCOCC5)CC4)ccc23)ccc1NCCSc1ccccc1
• InChI: InChI=1S/C46H49N7O6S2/c54-53(55)44-32-39(16-18-42(44)47-21-30-60-38-12-5-2-6-13-38)61(56,57)50-45-41-17-15-37(31-43(41)48-34-49-45)52-22-19-46(20-23-52,59-29-26-51-24-27-58-28-25-51)33-36-11-7-8-14-40(36)35-9-3-1-4-10-35/h1-18,31-32,34,47H,19-30,33H2,(H,48,49,50)
• InChIKey: KQZZYFLJOGQFEL-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 152.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.08
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-(2-morpholin-4-ylethoxy)-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide?

The IUPAC name of N-[7-[4-(2-morpholin-4-ylethoxy)-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide (CID 66909639) is N-[7-[4-(2-morpholin-4-ylethoxy)-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide.

What is the SMILES notation for N-[7-[4-(2-morpholin-4-ylethoxy)-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide?

The canonical SMILES for N-[7-[4-(2-morpholin-4-ylethoxy)-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCC(Cc5ccccc5-c5ccccc5)(OCCN5CCOCC5)CC4)ccc23)ccc1NCCSc1ccccc1.

What is the InChIKey of N-[7-[4-(2-morpholin-4-ylethoxy)-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide?

The InChIKey is KQZZYFLJOGQFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N7O6S2/c54-53(55)44-32-39(16-18-42(44)47-21-30-60-38-12-5-2-6-13-38)61(56,57)50-45-41-17-15-37(31-43(41)48-34-49-45)52-22-19-46(20-23-52,59-29-26-51-24-27-58-28-25-51)33-36-11-7-8-14-40(36)35-9-3-1-4-10-35/h1-18,31-32,34,47H,19-30,33H2,(H,48,49,50).

What are the key properties of N-[7-[4-(2-morpholin-4-ylethoxy)-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide?

N-[7-[4-(2-morpholin-4-ylethoxy)-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide has a molecular weight of 860.08 g/mol, XLogP of 8.14, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-(2-morpholin-4-ylethoxy)-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide is sourced from PubChem (CID 66909639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).