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

C43H45ClFN7O2S2 — CID 66909718

IUPACN-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-fluorobenzenesulfonamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1F
InChIInChI=1S/C43H45ClFN7O2S2/c1-50(2)21-20-34(29-55-36-9-4-3-5-10-36)48-41-19-17-37(27-40(41)45)56(53,54)49-43-39-18-16-35(26-42(39)46-30-47-43)52-24-22-51(23-25-52)28-32-8-6-7-11-38(32)31-12-14-33(44)15-13-31/h3-19,26-27,30,34,48H,20-25,28-29H2,1-2H3,(H,46,47,49)/t34-/m1/s1
InChIKeyKPFBAKSGHCNNEH-UUWRZZSWSA-N
MW810.47 g/mol
LogP8.74
Rot. Bonds15

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

N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-fluorobenzenesulfonamide (PubChem CID 66909718) has the molecular formula C43H45ClFN7O2S2 and a molecular weight of 810.47 g/mol. Its IUPAC name is N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-fluorobenzenesulfonamide
PubChem CID66909718
Molecular FormulaC43H45ClFN7O2S2
Molecular Weight810.47 g/mol
Exact Mass809.27
IUPAC NameN-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-fluorobenzenesulfonamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1F
InChIInChI=1S/C43H45ClFN7O2S2/c1-50(2)21-20-34(29-55-36-9-4-3-5-10-36)48-41-19-17-37(27-40(41)45)56(53,54)49-43-39-18-16-35(26-42(39)46-30-47-43)52-24-22-51(23-25-52)28-32-8-6-7-11-38(32)31-12-14-33(44)15-13-31/h3-19,26-27,30,34,48H,20-25,28-29H2,1-2H3,(H,46,47,49)/t34-/m1/s1
InChIKeyKPFBAKSGHCNNEH-UUWRZZSWSA-N
XLogP8.74
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.47
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-fluorobenzenesulfonamide (CID 66909718) is N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-fluorobenzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1F.
What is the InChIKey of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-fluorobenzenesulfonamide?
The InChIKey is KPFBAKSGHCNNEH-UUWRZZSWSA-N. The full InChI is InChI=1S/C43H45ClFN7O2S2/c1-50(2)21-20-34(29-55-36-9-4-3-5-10-36)48-41-19-17-37(27-40(41)45)56(53,54)49-43-39-18-16-35(26-42(39)46-30-47-43)52-24-22-51(23-25-52)28-32-8-6-7-11-38(32)31-12-14-33(44)15-13-31/h3-19,26-27,30,34,48H,20-25,28-29H2,1-2H3,(H,46,47,49)/t34-/m1/s1.
What are the key properties of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-fluorobenzenesulfonamide?
N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-fluorobenzenesulfonamide has a molecular weight of 810.47 g/mol, XLogP of 8.74, 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-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 66909718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).