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

C43H44Cl3N7O2S2 — CID 66909803

IUPAC2,6-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
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1cc(Cl)c(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)c(Cl)c1
InChIInChI=1S/C43H44Cl3N7O2S2/c1-51(2)18-17-33(28-56-36-11-7-4-8-12-36)49-34-24-39(45)42(40(46)25-34)57(54,55)50-43-38-16-14-35(26-41(38)47-29-48-43)53-21-19-52(20-22-53)27-31-23-32(44)13-15-37(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
InChIKeyCAIVELOCYYMVCJ-MGBGTMOVSA-N
MW861.37 g/mol
LogP9.90
Rot. Bonds15

About 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

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 (PubChem CID 66909803) has the molecular formula C43H44Cl3N7O2S2 and a molecular weight of 861.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-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
PubChem CID66909803
Molecular FormulaC43H44Cl3N7O2S2
Molecular Weight861.37 g/mol
Exact Mass859.21
IUPAC Name2,6-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
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1cc(Cl)c(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)c(Cl)c1
InChIInChI=1S/C43H44Cl3N7O2S2/c1-51(2)18-17-33(28-56-36-11-7-4-8-12-36)49-34-24-39(45)42(40(46)25-34)57(54,55)50-43-38-16-14-35(26-41(38)47-29-48-43)53-21-19-52(20-22-53)27-31-23-32(44)13-15-37(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
InChIKeyCAIVELOCYYMVCJ-MGBGTMOVSA-N
XLogP9.90
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.37
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
5-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzamide
CID 66909813
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
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
N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-[4-(trifluoromethoxy)phenyl]sulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 87200474
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
N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
CID 66909561
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-nitrobenzenesulfonamide
CID 66909666
N-[7-[4-[(2-chloro-6-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 66909385
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-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
CID 87200565
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CC[C@H](CSc1ccccc1)Nc1cc(Cl)c(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is CAIVELOCYYMVCJ-MGBGTMOVSA-N. The full InChI is InChI=1S/C43H44Cl3N7O2S2/c1-51(2)18-17-33(28-56-36-11-7-4-8-12-36)49-34-24-39(45)42(40(46)25-34)57(54,55)50-43-38-16-14-35(26-41(38)47-29-48-43)53-21-19-52(20-22-53)27-31-23-32(44)13-15-37(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 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?
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 has a molecular weight of 861.37 g/mol, XLogP of 9.90, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66909803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).