N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide

C44H44ClF4N7O2S2 — CID 66909559

IUPACN-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)cc(F)c23)cc1C(F)(F)F
InChIInChI=1S/C44H44ClF4N7O2S2/c1-54(2)18-17-33(28-59-35-11-7-4-8-12-35)52-40-16-14-36(26-38(40)44(47,48)49)60(57,58)53-43-42-39(46)24-34(25-41(42)50-29-51-43)56-21-19-55(20-22-56)27-31-23-32(45)13-15-37(31)30-9-5-3-6-10-30/h3-16,23-26,29,33,52H,17-22,27-28H2,1-2H3,(H,50,51,53)/t33-/m1/s1
InChIKeyCTBNOOTXKVDVKB-MGBGTMOVSA-N
MW878.46 g/mol
LogP9.76
Rot. Bonds15

About N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide

N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 66909559) has the molecular formula C44H44ClF4N7O2S2 and a molecular weight of 878.46 g/mol. Its IUPAC name is N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID66909559
Molecular FormulaC44H44ClF4N7O2S2
Molecular Weight878.46 g/mol
Exact Mass877.26
IUPAC NameN-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)cc(F)c23)cc1C(F)(F)F
InChIInChI=1S/C44H44ClF4N7O2S2/c1-54(2)18-17-33(28-59-35-11-7-4-8-12-35)52-40-16-14-36(26-38(40)44(47,48)49)60(57,58)53-43-42-39(46)24-34(25-41(42)50-29-51-43)56-21-19-55(20-22-56)27-31-23-32(45)13-15-37(31)30-9-5-3-6-10-30/h3-16,23-26,29,33,52H,17-22,27-28H2,1-2H3,(H,50,51,53)/t33-/m1/s1
InChIKeyCTBNOOTXKVDVKB-MGBGTMOVSA-N
XLogP9.76
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.46
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide (CID 66909559) is N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)cc(F)c23)cc1C(F)(F)F.
What is the InChIKey of N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CTBNOOTXKVDVKB-MGBGTMOVSA-N. The full InChI is InChI=1S/C44H44ClF4N7O2S2/c1-54(2)18-17-33(28-59-35-11-7-4-8-12-35)52-40-16-14-36(26-38(40)44(47,48)49)60(57,58)53-43-42-39(46)24-34(25-41(42)50-29-51-43)56-21-19-55(20-22-56)27-31-23-32(45)13-15-37(31)30-9-5-3-6-10-30/h3-16,23-26,29,33,52H,17-22,27-28H2,1-2H3,(H,50,51,53)/t33-/m1/s1.
What are the key properties of N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?
N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-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-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 66909559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).