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

C44H44ClF4N7O2S2 — CID 67118686

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

N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2-fluoro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 67118686) has the molecular formula C44H44ClF4N7O2S2 and a molecular weight of 878.46 g/mol. Its IUPAC name is N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2-fluoro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2-fluoro-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 67118686
• Molecular Formula: C44H44ClF4N7O2S2
• Molecular Weight: 878.46 g/mol
• Exact Mass: 877.26
• IUPAC Name: N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2-fluoro-3-(trifluoromethyl)benzenesulfonamide
• SMILES: CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)c(F)c1C(F)(F)F
• InChI: InChI=1S/C44H44ClF4N7O2S2/c1-54(2)21-20-33(28-59-35-9-4-3-5-10-35)52-38-18-19-40(42(46)41(38)44(47,48)49)60(57,58)53-43-37-17-16-34(26-39(37)50-29-51-43)56-24-22-55(23-25-56)27-31-8-6-7-11-36(31)30-12-14-32(45)15-13-30/h3-19,26,29,33,52H,20-25,27-28H2,1-2H3,(H,50,51,53)
• InChIKey: TUYJMLLIEZWJPB-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.46
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2-fluoro-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2-fluoro-3-(trifluoromethyl)benzenesulfonamide (CID 67118686) is N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2-fluoro-3-(trifluoromethyl)benzenesulfonamide.

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

The canonical SMILES for N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2-fluoro-3-(trifluoromethyl)benzenesulfonamide is CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)c(F)c1C(F)(F)F.

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

The InChIKey is TUYJMLLIEZWJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44ClF4N7O2S2/c1-54(2)21-20-33(28-59-35-9-4-3-5-10-35)52-38-18-19-40(42(46)41(38)44(47,48)49)60(57,58)53-43-37-17-16-34(26-39(37)50-29-51-43)56-24-22-55(23-25-56)27-31-8-6-7-11-36(31)30-12-14-32(45)15-13-30/h3-19,26,29,33,52H,20-25,27-28H2,1-2H3,(H,50,51,53).

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

N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2-fluoro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 878.46 g/mol, XLogP of 9.76, 15 rotatable bonds, 2 hydrogen bond donors, and 9 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]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2-fluoro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67118686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).