N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C46H47ClF3N7O5S3 — CID 51354616

IUPACN-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncnc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc12)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C46H47ClF3N7O5S3/c47-35-12-10-33(11-13-35)40-9-5-4-6-34(40)30-56-20-22-57(23-21-56)37-14-16-41-43(28-37)51-32-52-45(41)54-65(60,61)39-15-17-42(44(29-39)64(58,59)46(48,49)50)53-36(18-19-55-24-26-62-27-25-55)31-63-38-7-2-1-3-8-38/h1-17,28-29,32,36,53H,18-27,30-31H2,(H,51,52,54)/t36-/m1/s1
InChIKeyJYASJBDXOVFRBN-PSXMRANNSA-N
MW966.57 g/mol
LogP8.66
Rot. Bonds16

About N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 51354616) has the molecular formula C46H47ClF3N7O5S3 and a molecular weight of 966.57 g/mol. Its IUPAC name is N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID51354616
Molecular FormulaC46H47ClF3N7O5S3
Molecular Weight966.57 g/mol
Exact Mass965.24
IUPAC NameN-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncnc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc12)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C46H47ClF3N7O5S3/c47-35-12-10-33(11-13-35)40-9-5-4-6-34(40)30-56-20-22-57(23-21-56)37-14-16-41-43(28-37)51-32-52-45(41)54-65(60,61)39-15-17-42(44(29-39)64(58,59)46(48,49)50)53-36(18-19-55-24-26-62-27-25-55)31-63-38-7-2-1-3-8-38/h1-17,28-29,32,36,53H,18-27,30-31H2,(H,51,52,54)/t36-/m1/s1
InChIKeyJYASJBDXOVFRBN-PSXMRANNSA-N
XLogP8.66
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.57
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide with MolForge

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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-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 51354616) is N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is O=S(=O)(Nc1ncnc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc12)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)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-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is JYASJBDXOVFRBN-PSXMRANNSA-N. The full InChI is InChI=1S/C46H47ClF3N7O5S3/c47-35-12-10-33(11-13-35)40-9-5-4-6-34(40)30-56-20-22-57(23-21-56)37-14-16-41-43(28-37)51-32-52-45(41)54-65(60,61)39-15-17-42(44(29-39)64(58,59)46(48,49)50)53-36(18-19-55-24-26-62-27-25-55)31-63-38-7-2-1-3-8-38/h1-17,28-29,32,36,53H,18-27,30-31H2,(H,51,52,54)/t36-/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-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 966.57 g/mol, XLogP of 8.66, 16 rotatable bonds, 2 hydrogen bond donors, and 12 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-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 51354616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).