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-nitrobenzenesulfonamide

C45H47ClN8O5S2 — CID 51354614

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-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
InChIInChI=1S/C45H47ClN8O5S2/c46-35-12-10-33(11-13-35)40-9-5-4-6-34(40)30-52-20-22-53(23-21-52)37-14-16-41-43(28-37)47-32-48-45(41)50-61(57,58)39-15-17-42(44(29-39)54(55)56)49-36(18-19-51-24-26-59-27-25-51)31-60-38-7-2-1-3-8-38/h1-17,28-29,32,36,49H,18-27,30-31H2,(H,47,48,50)/t36-/m1/s1
InChIKeyCCTYKFPBYGLUJL-PSXMRANNSA-N
MW879.51 g/mol
LogP8.28
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-nitrobenzenesulfonamide

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-nitrobenzenesulfonamide (PubChem CID 51354614) has the molecular formula C45H47ClN8O5S2 and a molecular weight of 879.51 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-nitrobenzenesulfonamide.

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-nitrobenzenesulfonamide
PubChem CID51354614
Molecular FormulaC45H47ClN8O5S2
Molecular Weight879.51 g/mol
Exact Mass878.28
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-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
InChIInChI=1S/C45H47ClN8O5S2/c46-35-12-10-33(11-13-35)40-9-5-4-6-34(40)30-52-20-22-53(23-21-52)37-14-16-41-43(28-37)47-32-48-45(41)50-61(57,58)39-15-17-42(44(29-39)54(55)56)49-36(18-19-51-24-26-59-27-25-51)31-60-38-7-2-1-3-8-38/h1-17,28-29,32,36,49H,18-27,30-31H2,(H,47,48,50)/t36-/m1/s1
InChIKeyCCTYKFPBYGLUJL-PSXMRANNSA-N
XLogP8.28
TPSA146.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.51
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-nitrobenzenesulfonamide?
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-nitrobenzenesulfonamide (CID 51354614) 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-nitrobenzenesulfonamide.
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-nitrobenzenesulfonamide?
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-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1.
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-nitrobenzenesulfonamide?
The InChIKey is CCTYKFPBYGLUJL-PSXMRANNSA-N. The full InChI is InChI=1S/C45H47ClN8O5S2/c46-35-12-10-33(11-13-35)40-9-5-4-6-34(40)30-52-20-22-53(23-21-52)37-14-16-41-43(28-37)47-32-48-45(41)50-61(57,58)39-15-17-42(44(29-39)54(55)56)49-36(18-19-51-24-26-59-27-25-51)31-60-38-7-2-1-3-8-38/h1-17,28-29,32,36,49H,18-27,30-31H2,(H,47,48,50)/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-nitrobenzenesulfonamide?
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-nitrobenzenesulfonamide has a molecular weight of 879.51 g/mol, XLogP of 8.28, 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-nitrobenzenesulfonamide is sourced from PubChem (CID 51354614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).