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

C44H48N8O6S3 — CID 67118940

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

4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(4-methylsulfonylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide (PubChem CID 67118940) has the molecular formula C44H48N8O6S3 and a molecular weight of 881.12 g/mol. Its IUPAC name is 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(4-methylsulfonylphenyl)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-(4-methylsulfonylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide
• PubChem CID: 67118940
• Molecular Formula: C44H48N8O6S3
• Molecular Weight: 881.12 g/mol
• Exact Mass: 880.29
• IUPAC Name: 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(4-methylsulfonylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(S(C)(=O)=O)cc5)CC4)ccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C44H48N8O6S3/c1-49(2)22-21-34(30-59-36-10-5-4-6-11-36)47-41-20-18-38(28-43(41)52(53)54)61(57,58)48-44-40-19-15-35(27-42(40)45-31-46-44)51-25-23-50(24-26-51)29-33-9-7-8-12-39(33)32-13-16-37(17-14-32)60(3,55)56/h4-20,27-28,31,34,47H,21-26,29-30H2,1-3H3,(H,45,46,48)/t34-/m1/s1
• InChIKey: CEOBFJAPWUTLHD-UUWRZZSWSA-N
• XLogP: 7.26
• TPSA: 170.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.12
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-(4-methylsulfonylphenyl)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-(4-methylsulfonylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide (CID 67118940) is 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(4-methylsulfonylphenyl)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-(4-methylsulfonylphenyl)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-(4-methylsulfonylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(S(C)(=O)=O)cc5)CC4)ccc23)cc1[N+](=O)[O-].

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

The InChIKey is CEOBFJAPWUTLHD-UUWRZZSWSA-N. The full InChI is InChI=1S/C44H48N8O6S3/c1-49(2)22-21-34(30-59-36-10-5-4-6-11-36)47-41-20-18-38(28-43(41)52(53)54)61(57,58)48-44-40-19-15-35(27-42(40)45-31-46-44)51-25-23-50(24-26-51)29-33-9-7-8-12-39(33)32-13-16-37(17-14-32)60(3,55)56/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-(4-methylsulfonylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide?

4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(4-methylsulfonylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide has a molecular weight of 881.12 g/mol, XLogP of 7.26, 17 rotatable bonds, 2 hydrogen bond donors, and 13 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-(4-methylsulfonylphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67118940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).