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

C44H45ClF3N7O2S2 — CID 67118653

IUPACN-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)c(C(F)(F)F)c1
InChIInChI=1S/C44H45ClF3N7O2S2/c1-53(2)21-20-35(29-58-37-9-4-3-5-10-37)51-34-16-19-42(40(26-34)44(46,47)48)59(56,57)52-43-39-18-17-36(27-41(39)49-30-50-43)55-24-22-54(23-25-55)28-32-8-6-7-11-38(32)31-12-14-33(45)15-13-31/h3-19,26-27,30,35,51H,20-25,28-29H2,1-2H3,(H,49,50,52)/t35-/m1/s1
InChIKeyODNNEBSQUYDNRT-PGUFJCEWSA-N
MW860.47 g/mol
LogP9.62
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]-2-(trifluoromethyl)benzenesulfonamide

N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 67118653) has the molecular formula C44H45ClF3N7O2S2 and a molecular weight of 860.47 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]-2-(trifluoromethyl)benzenesulfonamide.

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]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID67118653
Molecular FormulaC44H45ClF3N7O2S2
Molecular Weight860.47 g/mol
Exact Mass859.27
IUPAC NameN-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)c(C(F)(F)F)c1
InChIInChI=1S/C44H45ClF3N7O2S2/c1-53(2)21-20-35(29-58-37-9-4-3-5-10-37)51-34-16-19-42(40(26-34)44(46,47)48)59(56,57)52-43-39-18-17-36(27-41(39)49-30-50-43)55-24-22-54(23-25-55)28-32-8-6-7-11-38(32)31-12-14-33(45)15-13-31/h3-19,26-27,30,35,51H,20-25,28-29H2,1-2H3,(H,49,50,52)/t35-/m1/s1
InChIKeyODNNEBSQUYDNRT-PGUFJCEWSA-N
XLogP9.62
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.47
LogP ≤ 59.62
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]-2-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

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
4-[(4-amino-1-phenylsulfanylbutan-2-yl)amino]-N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 67118823
2,6-dichloro-N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide
CID 66909803
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
N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-5-(dimethylamino)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 67118758
N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 77215730
N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzotriazole-5-sulfonamide
CID 67118620
N-[7-[4-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 67119068
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
N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 67119078
N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 66909370
N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dipropylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 67119054

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]-2-(trifluoromethyl)benzenesulfonamide?
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]-2-(trifluoromethyl)benzenesulfonamide (CID 67118653) is N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2-(trifluoromethyl)benzenesulfonamide.
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]-2-(trifluoromethyl)benzenesulfonamide?
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]-2-(trifluoromethyl)benzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)c(C(F)(F)F)c1.
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]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ODNNEBSQUYDNRT-PGUFJCEWSA-N. The full InChI is InChI=1S/C44H45ClF3N7O2S2/c1-53(2)21-20-35(29-58-37-9-4-3-5-10-37)51-34-16-19-42(40(26-34)44(46,47)48)59(56,57)52-43-39-18-17-36(27-41(39)49-30-50-43)55-24-22-54(23-25-55)28-32-8-6-7-11-38(32)31-12-14-33(45)15-13-31/h3-19,26-27,30,35,51H,20-25,28-29H2,1-2H3,(H,49,50,52)/t35-/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]-2-(trifluoromethyl)benzenesulfonamide?
N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 860.47 g/mol, XLogP of 9.62, 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]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67118653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).