4-[[1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide

C44H47ClN8O6S2 — CID 66909779

About 4-[[1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide

4-[[1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide (PubChem CID 66909779) has the molecular formula C44H47ClN8O6S2 and a molecular weight of 883.50 g/mol. Its IUPAC name is 4-[[1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide
• PubChem CID: 66909779
• Molecular Formula: C44H47ClN8O6S2
• Molecular Weight: 883.50 g/mol
• Exact Mass: 882.27
• IUPAC Name: 4-[[1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide
• SMILES: CN(C)CCCC(CS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C44H47ClN8O6S2/c1-50(2)21-9-12-35(30-60(56,57)37-13-7-4-8-14-37)48-41-20-17-38(28-43(41)53(54)55)61(58,59)49-44-40-19-16-36(27-42(40)46-31-47-44)52-24-22-51(23-25-52)29-33-26-34(45)15-18-39(33)32-10-5-3-6-11-32/h3-8,10-11,13-20,26-28,31,35,48H,9,12,21-25,29-30H2,1-2H3,(H,46,47,49)
• InChIKey: NGWPJJLWPZBDFT-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 170.98 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	883.50
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[[1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide?

The IUPAC name of 4-[[1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide (CID 66909779) is 4-[[1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide.

What is the SMILES notation for 4-[[1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide?

The canonical SMILES for 4-[[1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide is CN(C)CCCC(CS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1[N+](=O)[O-].

What is the InChIKey of 4-[[1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide?

The InChIKey is NGWPJJLWPZBDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47ClN8O6S2/c1-50(2)21-9-12-35(30-60(56,57)37-13-7-4-8-14-37)48-41-20-17-38(28-43(41)53(54)55)61(58,59)49-44-40-19-16-36(27-42(40)46-31-47-44)52-24-22-51(23-25-52)29-33-26-34(45)15-18-39(33)32-10-5-3-6-11-32/h3-8,10-11,13-20,26-28,31,35,48H,9,12,21-25,29-30H2,1-2H3,(H,46,47,49).

What are the key properties of 4-[[1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide?

4-[[1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide has a molecular weight of 883.50 g/mol, XLogP of 7.58, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 66909779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).