N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrobenzenesulfonamide

C44H45ClN8O5S2 — CID 67118741

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

N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrobenzenesulfonamide (PubChem CID 67118741) has the molecular formula C44H45ClN8O5S2 and a molecular weight of 865.48 g/mol. Its IUPAC name is N-[7-[4-[[2-(4-chlorophenyl)phenyl]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-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrobenzenesulfonamide
• PubChem CID: 67118741
• Molecular Formula: C44H45ClN8O5S2
• Molecular Weight: 865.48 g/mol
• Exact Mass: 864.26
• IUPAC Name: N-[7-[4-[[2-(4-chlorophenyl)phenyl]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(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)ccc1NC(CSc1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C44H45ClN8O5S2/c45-34-12-10-32(11-13-34)39-9-5-4-6-33(39)28-50-18-20-52(21-19-50)36-14-16-40-42(26-36)46-31-47-44(40)49-60(56,57)38-15-17-41(43(27-38)53(54)55)48-35(29-51-22-24-58-25-23-51)30-59-37-7-2-1-3-8-37/h1-17,26-27,31,35,48H,18-25,28-30H2,(H,46,47,49)
• InChIKey: MFPNRJJQYSCKND-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-[[2-(4-chlorophenyl)phenyl]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-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrobenzenesulfonamide (CID 67118741) is N-[7-[4-[[2-(4-chlorophenyl)phenyl]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-[[2-(4-chlorophenyl)phenyl]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-[[2-(4-chlorophenyl)phenyl]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(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)ccc1NC(CSc1ccccc1)CN1CCOCC1.

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

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

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

N-[7-[4-[[2-(4-chlorophenyl)phenyl]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-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67118741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).