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

C43H45ClN8O4S2 — CID 66909370

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

N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 66909370) has the molecular formula C43H45ClN8O4S2 and a molecular weight of 837.47 g/mol. Its IUPAC name is N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• PubChem CID: 66909370
• Molecular Formula: C43H45ClN8O4S2
• Molecular Weight: 837.47 g/mol
• Exact Mass: 836.27
• IUPAC Name: N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• SMILES: CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C43H45ClN8O4S2/c1-49(2)20-19-34(29-57-36-11-7-4-8-12-36)47-40-18-15-37(27-42(40)52(53)54)58(55,56)48-43-39-17-14-35(26-41(39)45-30-46-43)51-23-21-50(22-24-51)28-32-25-33(44)13-16-38(32)31-9-5-3-6-10-31/h3-18,25-27,30,34,47H,19-24,28-29H2,1-2H3,(H,45,46,48)
• InChIKey: WTQLEMWPWNSIIK-UHFFFAOYSA-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-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The IUPAC name of N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (CID 66909370) is N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

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

The canonical SMILES for N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1[N+](=O)[O-].

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

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

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

N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[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-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 66909370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).