N-[7-[(2-chlorophenyl)-[(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)amino]methoxy]-12-cyanoindolizino[2,3-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide

C44H27ClN10O3S — CID 123916546

IUPACN-[7-[(2-chlorophenyl)-[(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)amino]methoxy]-12-cyanoindolizino[2,3-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccn3c(c2)c(C#N)c2nc4cccc(OC(Nc5ccn6c(c5)c(C#N)c5nc7ccccc7nc56)c5ccccc5Cl)c4nc23)cc1
InChIInChI=1S/C44H27ClN10O3S/c1-25-13-15-28(16-14-25)59(56,57)53-27-18-20-55-37(22-27)31(24-47)40-43(55)52-41-35(50-40)11-6-12-38(41)58-44(29-7-2-3-8-32(29)45)48-26-17-19-54-36(21-26)30(23-46)39-42(54)51-34-10-5-4-9-33(34)49-39/h2-22,44,48,53H,1H3
InChIKeySSZRPWFUFMILDT-UHFFFAOYSA-N
MW811.29 g/mol
LogP9.08
Rot. Bonds8

About N-[7-[(2-chlorophenyl)-[(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)amino]methoxy]-12-cyanoindolizino[2,3-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide

N-[7-[(2-chlorophenyl)-[(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)amino]methoxy]-12-cyanoindolizino[2,3-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide (PubChem CID 123916546) has the molecular formula C44H27ClN10O3S and a molecular weight of 811.29 g/mol. Its IUPAC name is N-[7-[(2-chlorophenyl)-[(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)amino]methoxy]-12-cyanoindolizino[2,3-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[7-[(2-chlorophenyl)-[(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)amino]methoxy]-12-cyanoindolizino[2,3-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide
PubChem CID123916546
Molecular FormulaC44H27ClN10O3S
Molecular Weight811.29 g/mol
Exact Mass810.17
IUPAC NameN-[7-[(2-chlorophenyl)-[(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)amino]methoxy]-12-cyanoindolizino[2,3-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccn3c(c2)c(C#N)c2nc4cccc(OC(Nc5ccn6c(c5)c(C#N)c5nc7ccccc7nc56)c5ccccc5Cl)c4nc23)cc1
InChIInChI=1S/C44H27ClN10O3S/c1-25-13-15-28(16-14-25)59(56,57)53-27-18-20-55-37(22-27)31(24-47)40-43(55)52-41-35(50-40)11-6-12-38(41)58-44(29-7-2-3-8-32(29)45)48-26-17-19-54-36(21-26)30(23-46)39-42(54)51-34-10-5-4-9-33(34)49-39/h2-22,44,48,53H,1H3
InChIKeySSZRPWFUFMILDT-UHFFFAOYSA-N
XLogP9.08
TPSA175.39 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.29
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[7-[(2-chlorophenyl)-[(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)amino]methoxy]-12-cyanoindolizino[2,3-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

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N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-methylbenzenesulfonamide
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CID 169370534

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2-chlorophenyl)-[(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)amino]methoxy]-12-cyanoindolizino[2,3-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[7-[(2-chlorophenyl)-[(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)amino]methoxy]-12-cyanoindolizino[2,3-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide (CID 123916546) is N-[7-[(2-chlorophenyl)-[(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)amino]methoxy]-12-cyanoindolizino[2,3-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[7-[(2-chlorophenyl)-[(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)amino]methoxy]-12-cyanoindolizino[2,3-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[7-[(2-chlorophenyl)-[(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)amino]methoxy]-12-cyanoindolizino[2,3-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccn3c(c2)c(C#N)c2nc4cccc(OC(Nc5ccn6c(c5)c(C#N)c5nc7ccccc7nc56)c5ccccc5Cl)c4nc23)cc1.
What is the InChIKey of N-[7-[(2-chlorophenyl)-[(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)amino]methoxy]-12-cyanoindolizino[2,3-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is SSZRPWFUFMILDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27ClN10O3S/c1-25-13-15-28(16-14-25)59(56,57)53-27-18-20-55-37(22-27)31(24-47)40-43(55)52-41-35(50-40)11-6-12-38(41)58-44(29-7-2-3-8-32(29)45)48-26-17-19-54-36(21-26)30(23-46)39-42(54)51-34-10-5-4-9-33(34)49-39/h2-22,44,48,53H,1H3.
What are the key properties of N-[7-[(2-chlorophenyl)-[(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)amino]methoxy]-12-cyanoindolizino[2,3-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide?
N-[7-[(2-chlorophenyl)-[(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)amino]methoxy]-12-cyanoindolizino[2,3-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 811.29 g/mol, XLogP of 9.08, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2-chlorophenyl)-[(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)amino]methoxy]-12-cyanoindolizino[2,3-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 123916546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).