N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide

C43H44ClF2N7O2S2 — CID 66909498

IUPACN-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1cc(F)c(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1F
InChIInChI=1S/C43H44ClF2N7O2S2/c1-51(2)18-17-33(28-56-35-11-7-4-8-12-35)49-41-25-39(46)42(26-38(41)45)57(54,55)50-43-37-16-14-34(24-40(37)47-29-48-43)53-21-19-52(20-22-53)27-31-23-32(44)13-15-36(31)30-9-5-3-6-10-30/h3-16,23-26,29,33,49H,17-22,27-28H2,1-2H3,(H,47,48,50)/t33-/m1/s1
InChIKeyPCBXWHFJMWUJNV-MGBGTMOVSA-N
MW828.46 g/mol
LogP8.88
Rot. Bonds15

About N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide

N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide (PubChem CID 66909498) has the molecular formula C43H44ClF2N7O2S2 and a molecular weight of 828.46 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-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide
PubChem CID66909498
Molecular FormulaC43H44ClF2N7O2S2
Molecular Weight828.46 g/mol
Exact Mass827.27
IUPAC NameN-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1cc(F)c(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1F
InChIInChI=1S/C43H44ClF2N7O2S2/c1-51(2)18-17-33(28-56-35-11-7-4-8-12-35)49-41-25-39(46)42(26-38(41)45)57(54,55)50-43-37-16-14-34(24-40(37)47-29-48-43)53-21-19-52(20-22-53)27-31-23-32(44)13-15-36(31)30-9-5-3-6-10-30/h3-16,23-26,29,33,49H,17-22,27-28H2,1-2H3,(H,47,48,50)/t33-/m1/s1
InChIKeyPCBXWHFJMWUJNV-MGBGTMOVSA-N
XLogP8.88
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.46
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide 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]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide (CID 66909498) is N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide.
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-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Nc1cc(F)c(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1F.
What is the InChIKey of N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide?
The InChIKey is PCBXWHFJMWUJNV-MGBGTMOVSA-N. The full InChI is InChI=1S/C43H44ClF2N7O2S2/c1-51(2)18-17-33(28-56-35-11-7-4-8-12-35)49-41-25-39(46)42(26-38(41)45)57(54,55)50-43-37-16-14-34(24-40(37)47-29-48-43)53-21-19-52(20-22-53)27-31-23-32(44)13-15-36(31)30-9-5-3-6-10-30/h3-16,23-26,29,33,49H,17-22,27-28H2,1-2H3,(H,47,48,50)/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-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide?
N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide has a molecular weight of 828.46 g/mol, XLogP of 8.88, 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]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 66909498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).