4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(2-methylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide

C44H48N8O4S2 — CID 67119137

About 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(2-methylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide

4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(2-methylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide (PubChem CID 67119137) has the molecular formula C44H48N8O4S2 and a molecular weight of 817.05 g/mol. Its IUPAC name is 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(2-methylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(2-methylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide
• PubChem CID: 67119137
• Molecular Formula: C44H48N8O4S2
• Molecular Weight: 817.05 g/mol
• Exact Mass: 816.32
• IUPAC Name: 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(2-methylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide
• SMILES: Cc1ccccc1-c1ccccc1CN1CCN(c2ccc3c(NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)ncnc3c2)CC1
• InChI: InChI=1S/C44H48N8O4S2/c1-32-11-7-9-15-38(32)39-16-10-8-12-33(39)29-50-23-25-51(26-24-50)35-17-19-40-42(27-35)45-31-46-44(40)48-58(55,56)37-18-20-41(43(28-37)52(53)54)47-34(21-22-49(2)3)30-57-36-13-5-4-6-14-36/h4-20,27-28,31,34,47H,21-26,29-30H2,1-3H3,(H,45,46,48)/t34-/m1/s1
• InChIKey: DXPYGYGHUYGERH-UUWRZZSWSA-N
• XLogP: 8.16
• 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	817.05
LogP ≤ 5	8.16
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 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(2-methylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide?

The IUPAC name of 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(2-methylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide (CID 67119137) is 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(2-methylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide.

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

The canonical SMILES for 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(2-methylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide is Cc1ccccc1-c1ccccc1CN1CCN(c2ccc3c(NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)ncnc3c2)CC1.

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

The InChIKey is DXPYGYGHUYGERH-UUWRZZSWSA-N. The full InChI is InChI=1S/C44H48N8O4S2/c1-32-11-7-9-15-38(32)39-16-10-8-12-33(39)29-50-23-25-51(26-24-50)35-17-19-40-42(27-35)45-31-46-44(40)48-58(55,56)37-18-20-41(43(28-37)52(53)54)47-34(21-22-49(2)3)30-57-36-13-5-4-6-14-36/h4-20,27-28,31,34,47H,21-26,29-30H2,1-3H3,(H,45,46,48)/t34-/m1/s1.

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

4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(2-methylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide has a molecular weight of 817.05 g/mol, XLogP of 8.16, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(2-methylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67119137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).