N-[7-[4-[(2-chloro-6-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

C43H45ClN8O4S2 — CID 66909385

About N-[7-[4-[(2-chloro-6-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

N-[7-[4-[(2-chloro-6-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 66909385) has the molecular formula C43H45ClN8O4S2 and a molecular weight of 837.47 g/mol. Its IUPAC name is N-[7-[4-[(2-chloro-6-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-[(2-chloro-6-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• PubChem CID: 66909385
• Molecular Formula: C43H45ClN8O4S2
• Molecular Weight: 837.47 g/mol
• Exact Mass: 836.27
• IUPAC Name: N-[7-[4-[(2-chloro-6-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(Cc5c(Cl)cccc5-c5ccccc5)CC4)ccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C43H45ClN8O4S2/c1-49(2)21-20-32(29-57-34-12-7-4-8-13-34)47-40-19-17-35(27-42(40)52(53)54)58(55,56)48-43-37-18-16-33(26-41(37)45-30-46-43)51-24-22-50(23-25-51)28-38-36(14-9-15-39(38)44)31-10-5-3-6-11-31/h3-19,26-27,30,32,47H,20-25,28-29H2,1-2H3,(H,45,46,48)
• InChIKey: CWCLCHNTKKWAPQ-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-[(2-chloro-6-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-[(2-chloro-6-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (CID 66909385) is N-[7-[4-[(2-chloro-6-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-[(2-chloro-6-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-[(2-chloro-6-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(Cc5c(Cl)cccc5-c5ccccc5)CC4)ccc23)cc1[N+](=O)[O-].

What is the InChIKey of N-[7-[4-[(2-chloro-6-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

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

What are the key properties of N-[7-[4-[(2-chloro-6-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

N-[7-[4-[(2-chloro-6-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-[(2-chloro-6-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 66909385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).