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

C44H45ClN8O5S2 — CID 66909563

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

N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrobenzenesulfonamide (PubChem CID 66909563) has the molecular formula C44H45ClN8O5S2 and a molecular weight of 865.48 g/mol. Its IUPAC name is N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrobenzenesulfonamide
• PubChem CID: 66909563
• Molecular Formula: C44H45ClN8O5S2
• Molecular Weight: 865.48 g/mol
• Exact Mass: 864.26
• IUPAC Name: N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrobenzenesulfonamide
• SMILES: O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)ccc1NC(CSc1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C44H45ClN8O5S2/c45-34-11-14-39(32-7-3-1-4-8-32)33(25-34)28-50-17-19-52(20-18-50)36-12-15-40-42(26-36)46-31-47-44(40)49-60(56,57)38-13-16-41(43(27-38)53(54)55)48-35(29-51-21-23-58-24-22-51)30-59-37-9-5-2-6-10-37/h1-16,25-27,31,35,48H,17-24,28-30H2,(H,46,47,49)
• InChIKey: BLAZASHEOOQYMM-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 146.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.48
LogP ≤ 5	7.89
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 N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrobenzenesulfonamide?

The IUPAC name of N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrobenzenesulfonamide (CID 66909563) is N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-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-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrobenzenesulfonamide?

The canonical SMILES for N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)ccc1NC(CSc1ccccc1)CN1CCOCC1.

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

The InChIKey is BLAZASHEOOQYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClN8O5S2/c45-34-11-14-39(32-7-3-1-4-8-32)33(25-34)28-50-17-19-52(20-18-50)36-12-15-40-42(26-36)46-31-47-44(40)49-60(56,57)38-13-16-41(43(27-38)53(54)55)48-35(29-51-21-23-58-24-22-51)30-59-37-9-5-2-6-10-37/h1-16,25-27,31,35,48H,17-24,28-30H2,(H,46,47,49).

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

N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrobenzenesulfonamide has a molecular weight of 865.48 g/mol, XLogP of 7.89, 15 rotatable bonds, 2 hydrogen bond donors, and 12 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-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 66909563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).