N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-pyridin-4-ylsulfanylethylamino)benzenesulfonamide

C38H35ClN8O4S2 — CID 66909670

About N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-pyridin-4-ylsulfanylethylamino)benzenesulfonamide

N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-pyridin-4-ylsulfanylethylamino)benzenesulfonamide (PubChem CID 66909670) has the molecular formula C38H35ClN8O4S2 and a molecular weight of 767.34 g/mol. Its IUPAC name is N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-pyridin-4-ylsulfanylethylamino)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-pyridin-4-ylsulfanylethylamino)benzenesulfonamide
• PubChem CID: 66909670
• Molecular Formula: C38H35ClN8O4S2
• Molecular Weight: 767.34 g/mol
• Exact Mass: 766.19
• IUPAC Name: N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-pyridin-4-ylsulfanylethylamino)benzenesulfonamide
• SMILES: O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)ccc1NCCSc1ccncc1
• InChI: InChI=1S/C38H35ClN8O4S2/c39-29-7-5-27(6-8-29)33-4-2-1-3-28(33)25-45-18-20-46(21-19-45)30-9-11-34-36(23-30)42-26-43-38(34)44-53(50,51)32-10-12-35(37(24-32)47(48)49)41-17-22-52-31-13-15-40-16-14-31/h1-16,23-24,26,41H,17-22,25H2,(H,42,43,44)
• InChIKey: CBEFBMVAQMRAMY-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 146.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.34
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-3-nitro-4-(2-pyridin-4-ylsulfanylethylamino)benzenesulfonamide?

The IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-pyridin-4-ylsulfanylethylamino)benzenesulfonamide (CID 66909670) is N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-pyridin-4-ylsulfanylethylamino)benzenesulfonamide.

What is the SMILES notation for N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-pyridin-4-ylsulfanylethylamino)benzenesulfonamide?

The canonical SMILES for N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-pyridin-4-ylsulfanylethylamino)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)ccc1NCCSc1ccncc1.

What is the InChIKey of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-pyridin-4-ylsulfanylethylamino)benzenesulfonamide?

The InChIKey is CBEFBMVAQMRAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClN8O4S2/c39-29-7-5-27(6-8-29)33-4-2-1-3-28(33)25-45-18-20-46(21-19-45)30-9-11-34-36(23-30)42-26-43-38(34)44-53(50,51)32-10-12-35(37(24-32)47(48)49)41-17-22-52-31-13-15-40-16-14-31/h1-16,23-24,26,41H,17-22,25H2,(H,42,43,44).

What are the key properties of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-pyridin-4-ylsulfanylethylamino)benzenesulfonamide?

N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-pyridin-4-ylsulfanylethylamino)benzenesulfonamide has a molecular weight of 767.34 g/mol, XLogP of 7.58, 13 rotatable bonds, 2 hydrogen bond donors, and 11 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]-3-nitro-4-(2-pyridin-4-ylsulfanylethylamino)benzenesulfonamide is sourced from PubChem (CID 66909670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).