N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-[4-(trifluoromethoxy)phenyl]sulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

C44H44ClF3N8O5S2 — CID 87200474

About N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-[4-(trifluoromethoxy)phenyl]sulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-[4-(trifluoromethoxy)phenyl]sulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 87200474) has the molecular formula C44H44ClF3N8O5S2 and a molecular weight of 921.47 g/mol. Its IUPAC name is N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-[4-(trifluoromethoxy)phenyl]sulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-[4-(trifluoromethoxy)phenyl]sulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• PubChem CID: 87200474
• Molecular Formula: C44H44ClF3N8O5S2
• Molecular Weight: 921.47 g/mol
• Exact Mass: 920.25
• IUPAC Name: N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-[4-(trifluoromethoxy)phenyl]sulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• SMILES: CN(C)CC[C@H](CSc1ccc(OC(F)(F)F)cc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C44H44ClF3N8O5S2/c1-53(2)19-18-33(28-62-36-12-10-35(11-13-36)61-44(46,47)48)51-40-17-14-37(26-42(40)56(57)58)63(59,60)52-43-39-16-9-34(25-41(39)49-29-50-43)55-22-20-54(21-23-55)27-31-24-32(45)8-15-38(31)30-6-4-3-5-7-30/h3-17,24-26,29,33,51H,18-23,27-28H2,1-2H3,(H,49,50,52)/t33-/m1/s1
• InChIKey: XZVGSRCWYKOARI-MGBGTMOVSA-N
• XLogP: 9.40
• TPSA: 146.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.47
LogP ≤ 5	9.40
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-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-[4-(trifluoromethoxy)phenyl]sulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The IUPAC name of N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-[4-(trifluoromethoxy)phenyl]sulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (CID 87200474) is N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-[4-(trifluoromethoxy)phenyl]sulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

What is the SMILES notation for N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-[4-(trifluoromethoxy)phenyl]sulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The canonical SMILES for N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-[4-(trifluoromethoxy)phenyl]sulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is CN(C)CC[C@H](CSc1ccc(OC(F)(F)F)cc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1[N+](=O)[O-].

What is the InChIKey of N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-[4-(trifluoromethoxy)phenyl]sulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The InChIKey is XZVGSRCWYKOARI-MGBGTMOVSA-N. The full InChI is InChI=1S/C44H44ClF3N8O5S2/c1-53(2)19-18-33(28-62-36-12-10-35(11-13-36)61-44(46,47)48)51-40-17-14-37(26-42(40)56(57)58)63(59,60)52-43-39-16-9-34(25-41(39)49-29-50-43)55-22-20-54(21-23-55)27-31-24-32(45)8-15-38(31)30-6-4-3-5-7-30/h3-17,24-26,29,33,51H,18-23,27-28H2,1-2H3,(H,49,50,52)/t33-/m1/s1.

What are the key properties of N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-[4-(trifluoromethoxy)phenyl]sulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-[4-(trifluoromethoxy)phenyl]sulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 921.47 g/mol, XLogP of 9.40, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-[4-(trifluoromethoxy)phenyl]sulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 87200474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).