N-[7-[4-[[2-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

C43H45ClN8O4S2 — CID 66909599

About N-[7-[4-[[2-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

N-[7-[4-[[2-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 66909599) has the molecular formula C43H45ClN8O4S2 and a molecular weight of 837.47 g/mol. Its IUPAC name is N-[7-[4-[[2-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[[2-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• PubChem CID: 66909599
• Molecular Formula: C43H45ClN8O4S2
• Molecular Weight: 837.47 g/mol
• Exact Mass: 836.27
• IUPAC Name: N-[7-[4-[[2-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccccc5Cl)CC4)ccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C43H45ClN8O4S2/c1-49(2)21-20-32(29-57-34-11-4-3-5-12-34)47-40-19-17-35(27-42(40)52(53)54)58(55,56)48-43-38-18-16-33(26-41(38)45-30-46-43)51-24-22-50(23-25-51)28-31-10-6-7-13-36(31)37-14-8-9-15-39(37)44/h3-19,26-27,30,32,47H,20-25,28-29H2,1-2H3,(H,45,46,48)/t32-/m1/s1
• InChIKey: JOQIWGQJCLZWES-JGCGQSQUSA-N
• XLogP: 8.51
• TPSA: 136.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.47
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 N-[7-[4-[[2-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The IUPAC name of N-[7-[4-[[2-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (CID 66909599) is N-[7-[4-[[2-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

What is the SMILES notation for N-[7-[4-[[2-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The canonical SMILES for N-[7-[4-[[2-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccccc5Cl)CC4)ccc23)cc1[N+](=O)[O-].

What is the InChIKey of N-[7-[4-[[2-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The InChIKey is JOQIWGQJCLZWES-JGCGQSQUSA-N. The full InChI is InChI=1S/C43H45ClN8O4S2/c1-49(2)21-20-32(29-57-34-11-4-3-5-12-34)47-40-19-17-35(27-42(40)52(53)54)58(55,56)48-43-38-18-16-33(26-41(38)45-30-46-43)51-24-22-50(23-25-51)28-31-10-6-7-13-36(31)37-14-8-9-15-39(37)44/h3-19,26-27,30,32,47H,20-25,28-29H2,1-2H3,(H,45,46,48)/t32-/m1/s1.

What are the key properties of N-[7-[4-[[2-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

N-[7-[4-[[2-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 837.47 g/mol, XLogP of 8.51, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-[[2-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 66909599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).