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

C44H45F3N8O4S2 — CID 66909494

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

4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide (PubChem CID 66909494) has the molecular formula C44H45F3N8O4S2 and a molecular weight of 871.02 g/mol. Its IUPAC name is 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide
• PubChem CID: 66909494
• Molecular Formula: C44H45F3N8O4S2
• Molecular Weight: 871.02 g/mol
• Exact Mass: 870.30
• IUPAC Name: 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(C(F)(F)F)cc5)CC4)ccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C44H45F3N8O4S2/c1-52(2)21-20-34(29-60-36-9-4-3-5-10-36)50-40-19-17-37(27-42(40)55(56)57)61(58,59)51-43-39-18-16-35(26-41(39)48-30-49-43)54-24-22-53(23-25-54)28-32-8-6-7-11-38(32)31-12-14-33(15-13-31)44(45,46)47/h3-19,26-27,30,34,50H,20-25,28-29H2,1-2H3,(H,48,49,51)/t34-/m1/s1
• InChIKey: HTJKJVUCWTVOAK-UUWRZZSWSA-N
• XLogP: 8.87
• TPSA: 136.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.02
LogP ≤ 5	8.87
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]-3-nitro-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

The IUPAC name of 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide (CID 66909494) is 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide.

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

The canonical SMILES for 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(C(F)(F)F)cc5)CC4)ccc23)cc1[N+](=O)[O-].

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

The InChIKey is HTJKJVUCWTVOAK-UUWRZZSWSA-N. The full InChI is InChI=1S/C44H45F3N8O4S2/c1-52(2)21-20-34(29-60-36-9-4-3-5-10-36)50-40-19-17-37(27-42(40)55(56)57)61(58,59)51-43-39-18-16-35(26-41(39)48-30-49-43)54-24-22-53(23-25-54)28-32-8-6-7-11-38(32)31-12-14-33(15-13-31)44(45,46)47/h3-19,26-27,30,34,50H,20-25,28-29H2,1-2H3,(H,48,49,51)/t34-/m1/s1.

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

4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide has a molecular weight of 871.02 g/mol, XLogP of 8.87, 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]-3-nitro-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide is sourced from PubChem (CID 66909494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).