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

C42H41ClF3N7O2S2 — CID 67118823

IUPAC4-[(4-amino-1-phenylsulfanylbutan-2-yl)amino]-N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESNCCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1C(F)(F)F
InChIInChI=1S/C42H41ClF3N7O2S2/c43-31-12-10-29(11-13-31)36-9-5-4-6-30(36)26-52-20-22-53(23-21-52)33-14-16-37-40(24-33)48-28-49-41(37)51-57(54,55)35-15-17-39(38(25-35)42(44,45)46)50-32(18-19-47)27-56-34-7-2-1-3-8-34/h1-17,24-25,28,32,50H,18-23,26-27,47H2,(H,48,49,51)
InChIKeyVRRYESGIACJGRB-UHFFFAOYSA-N
MW832.42 g/mol
LogP9.01
Rot. Bonds14

About 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

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 (PubChem CID 67118823) has the molecular formula C42H41ClF3N7O2S2 and a molecular weight of 832.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(4-amino-1-phenylsulfanylbutan-2-yl)amino]-N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID67118823
Molecular FormulaC42H41ClF3N7O2S2
Molecular Weight832.42 g/mol
Exact Mass831.24
IUPAC Name4-[(4-amino-1-phenylsulfanylbutan-2-yl)amino]-N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESNCCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1C(F)(F)F
InChIInChI=1S/C42H41ClF3N7O2S2/c43-31-12-10-29(11-13-31)36-9-5-4-6-30(36)26-52-20-22-53(23-21-52)33-14-16-37-40(24-33)48-28-49-41(37)51-57(54,55)35-15-17-39(38(25-35)42(44,45)46)50-32(18-19-47)27-56-34-7-2-1-3-8-34/h1-17,24-25,28,32,50H,18-23,26-27,47H2,(H,48,49,51)
InChIKeyVRRYESGIACJGRB-UHFFFAOYSA-N
XLogP9.01
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.42
LogP ≤ 59.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
4-[[4-(3-aminopyrrolidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide
CID 67118696
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-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 67119078
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-[[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)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dipropylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 67119054
N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrobenzenesulfonamide
CID 67118741
N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(2,6-dimethylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 87200544
1-[(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid
CID 87275540
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is VRRYESGIACJGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41ClF3N7O2S2/c43-31-12-10-29(11-13-31)36-9-5-4-6-30(36)26-52-20-22-53(23-21-52)33-14-16-37-40(24-33)48-28-49-41(37)51-57(54,55)35-15-17-39(38(25-35)42(44,45)46)50-32(18-19-47)27-56-34-7-2-1-3-8-34/h1-17,24-25,28,32,50H,18-23,26-27,47H2,(H,48,49,51).
What are the key properties of 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?
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 has a molecular weight of 832.42 g/mol, XLogP of 9.01, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67118823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).